Investigation of Structural, Electronic, and Optical Properties of Chalcogen-Doped ZrS<sub>2</sub>: A DFT Analysis

Hasan, Sayedul; Ahmed, Mohammad Tanvir; Roman, Abdullah Al; Islam, Shariful; Ahmed, Farid

doi:https://doi.org/10.1155/2023/6525507

Advances in Materials Science and Engineering

On this page

Abstract Introduction Results and Discussion Conclusion Data Availability Conflicts of Interest Acknowledgments References Copyright Related Articles

Research Article | Open Access

Volume 2023 | Article ID 6525507 | https://doi.org/10.1155/2023/6525507

Investigation of Structural, Electronic, and Optical Properties of Chalcogen-Doped ZrS₂: A DFT Analysis

Sayedul Hasan,¹Mohammad Tanvir Ahmed,²Abdullah Al Roman,²Shariful Islam,¹and Farid Ahmed¹

Academic Editor: Samia A. Gad

Received02 Dec 2022

Revised07 Feb 2023

Accepted09 Feb 2023

Published23 Feb 2023

Abstract

The electrical and optical characteristics of a ZrS₂ monolayer doped with chalcogen atoms (O, Se, or Te), where dopants are introduced by substituting the S atom, are examined on the basis of the density functional theory. The semiconductors pristine ZrS₂ and O, Se, and Te-doped ZrS₂ monolayers possessed indirect band gaps of 1.187 eV, 1.227 eV, 1.146 eV, and 0.922 eV, respectively. According to the formation energy, the O-doped ZrS₂ monolayer is more stable compared to Se-doped and Te-doped ZrS₂ monolayers. The optical properties are very similar for both the undoped and doped ZrS₂ monolayers. The absorption coefficient and optical conductivity are the highest in the ultraviolet energy region. The designed materials are potentially suitable for UV photodetection and UV filtering applications.

1. Introduction

The approach of investigation on two-dimensional (2D) materials, including graphene [1], silicone [2, 3], boron nitride (BN) [4, 5], and transition metal dichalcogenide (TMD) monolayers [6], was sparked by the discovery of graphene in 2004 [7, 8]. A novel generation of transistors, optoelectronic (OE) devices, energy storage, and gas sensors are just a few of the exciting potential for industrial applications that these 2D materials provide, in addition to opening up new fields [6, 9–13]. One of the most robust materials ever tested is graphene, which has sp²-hybridized orbitals and a 2D honeycomb network [14]. Graphene offers a lot of potential for ultrahigh-speed electronics, according to its unique electrical characteristics, such as the quantum Hall effect (half-integer), charge carriers, high migration rates, and saturation velocities [15–19]. However, because graphene has no band gap, it cannot be used in many optoelectronic devices. The band gap of graphene has now been suggested to be opened using a variety of techniques, including the in-plane strain application [20, 21] and external electric field application along with chemical modification [22–24]. In contrast, 2D semiconductor materials made of stacked transition-metal dichalcogenides have a naturally found band gap, and recent developments on field effect transistors (FET) [11] based on a TMD monolayer have drawn intense research attention. A transition metal dichalcogenide (TMD) layer (M) is inserted between two chalcogens (X) layers to form the hexagon, with alternately placed M and X atoms at the corners. Each TMD layer is made up of three atomic layers.

These molecular layers in bulk MX₂ are kept by the Van der Waals force with a graphite-like Bernal stacking. It is interesting to note that as the dimensionality goes from 3D to 2D, MoX₂ and WX₂ experience alteration between an indirect band gap and direct band gaps from 1.5 to 2.0 eV [25–28] which are appropriate for optoelectronic (OE) applications and energy harvesting devices [27, 28]. Recently, an experimentally manufactured novel 2D TMD called the ZrS₂ monolayer was created [29, 30]. In order to investigate its electrical transport capabilities, high and fast-responsive hexagonal ZrS₂monolayer-based FET devices have been synthesized [31]. According to Ahmad et al., ZrS₂ nanostructures are potential candidates for high short-circuit current, large-area solar cell applications [32]. However, the lack of thorough study work on doped 2D ZrS₂ hinders future improvements and applications. There are still many unknown doped ZrS₂ parameters that are crucial for material design, including in-plane stiffness, optical reaction, adsorption coefficients, Poisson’s ratio, and geometrical effect on the band structure. Therefore, there is an urgent need for a theoretical analysis of these features. Moreover, we feel that the doped ZrS₂ monolayer merits special consideration given the intricate and adaptable electrical architectures of 2D TMD monolayers.

In this study, we focus on the chalcogen-doped ZrS₂ monolayer’s structural, electrical, and optical characteristics via the density functional theory (DFT) analysis. Our interest in studying the consequences of dopants on various properties of ZrS₂ was inspired by the fact that, to our best knowledge, there has not yet been a thorough exploration of ZrS₂ monolayers doped with chalcogen atoms.

2. Computational Details

The DFT analysis is performed via the Cambridge Serial Total Energy Package (CASTEP) code [33–35], and for the exchange-correlation correction, the generalized gradient approximation of the Perdew–Burke–Ernzerhof method was utilized [36]. The Broyden–Fletcher–Goldfarb–Shanno (BFGS) minimization algorithm was used to analyze the geometrical parameters by optimizing the pristine ZrS₂ and X-doped ZrS₂ (X = O, Se, and Te) structures [37]. The plane wave cutoff energy of 600 eV is chosen for the plane wave expansion and the k-points grid is maintained by the Monkhorst–Pack scheme [37]. The tuning of cell parameters as well as atomic positions are performed until the doping of the residual force is below 0.01 eV/Å and till the convergence energy of 2 × 10⁻⁵ eV between two stages is reached. Two ZrS₂ layers and X-doped ZrS₂layers are separated by a distance of 29 Å vacuum region to avoid interlayer interactions. In order to explore X doping in the monolayer of ZrS₂, it is designed with a supercell consisting of two-dimensional (2D) unit cells containing 18 sulfur atoms and 9 zirconium atoms where 1 sulfur atom is replaced by X atom, as shown in Figure 1. The valance electrons for Zr, S, O, Se, and Te are 4p⁶ 5s², 3s² 3p⁴, 2s² 2p⁴, 4s² 4p⁴, and 5s² 5p⁴, respectively. For each system of doping, S atom is substituted by a dopant atom maintaining the percentage of doping to 3.7%.

3. Results and Discussion

3.1. Optimized Structures

Figures 1(a)–1(e) show the top and side views of the ZrS₂ monolayer and X-doped ZrS₂. After total energy relaxation, the results of the optimization of the pristine ZrS₂ unit cell of the space group p63/mnc revealed that the calculated lattice constant a is 3.68 Å and the calculated Zr-S bond length is 2.57 Å, which satisfies previous studies [38, 39]. Additionally, one sulfur atom in the pristine monolayer of ZrS₂ is replaced by other chalcogen atoms such as O, Se, and Te. The bond length varies and the lattice constant changes very little as a result of chalcogen atom doping concentration. The bond length for O-doped ZrS₂ ranges from 2.557 Å to 2.598 Å. Similar to this, for Se-doped ZrS₂ and Te-doped ZrS₂, the bond length varies from 2.531 Å to 2.593 Å and from 2.559 Å to 2.579 Å, respectively.

The lattice constant decreases due to O doping whereas increases after Se and Te doping. This variation occurred due to the variation of the dopant diameter. O ion has a lesser diameter compared to S, Se, and Te, i.e., O occupies a lesser volume compared to other chalcogen ions, which can cause the decrease in the cell volume as well as lattice constants. Hence, the lattice constants can vary with the variation of dopant concentration. Due to 3.7% doping, a slight change in lattice constants is observed. Similarly, the lattice constant increases due to Se and Te doping due to their larger ionic diameter.

Table 1 lists the specific characteristics, including the computed lattice constants (a), average bond lengths between Zr and the closest S and X atoms (D_Zr-S and D_Zr-X, respectively), and the formation energy (E_Form). Table 1 demonstrates that the link length rises as atomic radius rises. For O-doped ZrS₂, Se-doped ZrS₂, and Te-doped ZrS₂, the bond length between the nearest Zr and the X-doped atom (DZr-X) is 2.12 Å, 2.69 Å, and 2.93 Å, respectively. The formation energy can be obtained from the following equation [40–43]:

Here, is the total ground state energy of X (X = O, Se, and Te)-doped ZrS₂, is the total ground state energy of the pristine ZrS₂, represent the chemical potentials of the X (O, Se, and Te) and S atoms, and n is the number of S atoms replaced by O, Se, and Te atoms. From Table 1, we can see that O-doped ZrS₂ has the most stable structure and Te-doped ZrS₂ has the least stable structure.

3.2. Mulliken and Hirshfeld Charge Analysis

The Mulliken charge analysis not only offers an objective standard for atom-to-atom bonding but also aids in determining if a bond is covalent or ionic. A covalent bond is indicated by a higher bond population, whereas a lower bond population indicates an ionic bond formation. Other facets of the ionic character can be measured using the effective ionic valance, that is, the gap between the conventional ionic charge as well as the Mulliken charge here on anion species. Greater values above zero show an increase in covalency, whereas a value of zero represents the ideal ionic bonding [44, 45]. Mulliken charge analysis has been carried out to observe the charge distribution of the pure and chalcogen-doped ZrS₂, and the average Mulliken charge of every element is displayed in Table 2.

Mulliken charge illustrates the partial atomic charges that result from differences in electronegativity inside molecules. When two atoms with different electronegativities combine, the atom with a higher electronegativity attracts the bound electrons, turning it partially negative while turning the other partially positive. The S atom is more electronegative in pure ZrS₂, which means it will be partially negative while the Zr atom is partially positive. Chalcogen atoms are more electronegative than the transition metal atom Zr in chalcogen-doped ZrS₂. As a result, the Zr atoms are partially positive and the chalcogen atoms are partially negative. Using the Mulliken analysis scheme, these partially positive and negative values are listed in Table 2. After doping X = O, Se, and Te, it is observed that the partially positive and negative charge values of Zr and S atoms have altered, but the charge distribution of the doped ZrS₂ sheet has remained almost the same. The interaction of the doped atom causes the electron density in ZrS₂ to deform, causing this change.

The Hirshfeld population analysis (HPA) scheme divides the deformation density among the atoms of a molecule to express atomic charges [44]. According to the Hirshfeld charge distribution study shown in Table 2, the charge state of Zr is positive, but the charge states of the chalcogen atoms (S, O, Se, and Te) are negative. The partially positive and negative charge values differ between the HPA scheme and the Mulliken scheme because these two analysis schemes are distinct from one another. HPA is less dependent on the basis set than Mulliken charge analysis [46].

3.3. Band Structure Analysis

In Figure 2, we exhibit the pristine ZrS₂ monolayer’s energy band structures and doped ZrS₂ monolayer calculated by the PBE method. Figure 2(a) demonstrates that the pure ZrS₂ single layer is indeed a semiconducting material with a band gap of 1.187 eV, which is slightly greater than previous theoretical studies [47, 48]. The valance band maximum (VBM) is located at the Γ point, whereas the conduction band minimum (CBM) is located at the Q point of the Brillouin zone.

(a)

(b)

(c)

(d)

Figures 2(b)–2(d) show the band structures of the X-doped ZrS₂ sheet where we substitute one S atom with the same chalcogen group atoms (X = O, Se, and Te). The VBM is located at the Γ point, although the CBM lies at the Q point, which shows the X-doped ZrS₂ (X = O, Se, and Te) monolayers with a band gap of 1.227 eV, 1.146 eV, and 0.922 eV, respectively. The band gap is increased for X = O-doped ZrS₂ than pristine ZrS₂, but the other two X = Se and Te-doped ZrS₂ are decreased which means the VB and CB are moved towards Fermi levels (EF), which is described by a reduction of the band gap as the confinement of electrons and holes increases and the size of the doped element decreases [49].

3.4. Density of States (DOS) Analysis

By examining the electron energy states close to the Fermi level (E_F), DOS analysis is the most fundamental way of determining whether a material is an insulator or a metal. If there is a continuous number of states present in E_F, which shows that there is no band gap, then the material will behave in a metallic pattern. On the other hand, the absence of energy levels in E_F suggests the existence of a band gap, which suggests that the material in question is either a semiconductor or an insulator.

Figure 3 shows the results of our analysis of the pristine ZrS₂ sheet’s total density of states (T-DOSs) and partial density of states (PDOSs) before and after doping. While the S-3p orbitals have the largest presence in the valance band (VB), the Zr-3d orbitals have the highest contribution to the conduction band (CB) (Figure 3(a)). A situation is very similar to the one shown in Figure 3(b), in which one of the S atoms is replaced by an O atom. However, when the S atom is replaced by Se or Te, the VB is dominated by the S-3p and Zr-4p electrons, while the CB is contributed by the Zr-3d electrons. There is a significant hybridization going on between the Zr-4p states and the S-3p states in both the VB and the CB (Figures 3(c) and 3(d)). According to the results of the T-DOSs, the CBM is further off from the Fermi level in O-doped ZrS₂ than in pristine ZrS₂. On the other hand, the CBM is closer to the Fermi level in Se- and Te-doped ZrS₂ than in pristine ZrS₂, and the CBM is furthest near the Fermi level in Te-doped ZrS₂.

(a)

(b)

(c)

(d)

3.5. Optical Properties

The dielectric function can be used to calculate frequency-dependent optical properties, such as optical absorption, reflectivity, loss function, and conductivity, where the Kramer–Kronig dispersion relation is used to calculate the dielectric function [50]. The optical properties of ZrS₂ and X-doped ZrS₂ materials are demonstrated in Figure 4 for energy ranging up to 18 eV. According to Figure 4(a), the absorption (α) explains the absorption of photons per unit distance in the medium [51]. Maximum absorption is found in the ultraviolet energy region. However, all the structures showed a wide and fine absorption in the range of 3–14 eV. The maximum absorption coefficient of the pristine ZrS₂ structure of 81733.86 cm⁻¹ at 6.17 eV is observed, which signifies that a fraction of the micron thickness of the ZrS₂ is sufficient to absorb most of the incident waves within the given energy range. The corresponding penetration depth for the 6.17 eV photons is about 0.12 μm.

(a)

(b)

(c)

(d)

(e)

(f)

(g)

Similarly, the maximum value of α for the Se-doped ZrS₂, O-doped ZrS₂, and Te-doped ZrS₂ is 80898.60 cm⁻¹ at 6.17 eV, 79880.6369 cm⁻¹ at 6.22 eV, and 77192.15 cm⁻¹ at 6.15 eV, which correspond to 0.123 μm, 0.125 μm, and 0.13 μm, respectively. A very slight red shit (blue shift) is observed in the absorption edge at the low energy region for Se-doped ZrS₂ and Te-doped ZrS₂ (O-doped ZrS₂), which satisfies the decrease (increase) of the band gap after doping. The absence of absorption in the 0 eV–1.16 eV range signifies annihilation [52]. These findings indicate that such structures could be used in UV filters and UV photodetectors.

Figure 4(b) shows the dielectric function (real) which represents the polarization of light in a material. It is maximum from near-infrared (0.29 eV) to visible photon (2.31 eV), particularly for green photons at about 2.31 eV. The dielectric function has multiple peaks, which dissipate with increasing photon energy. It drops to a near value of zero value (0.28, 0.35, 0.29, and 0.36) at 6.70 eV for ZrS₂ and 6.79 eV, 6.67 eV, and 6.65 eV for X-doped ZrS₂ (X = O, Se, and Te), respectively. The energy loss function reports the loss of energy caused by fast-moving electrons through matter. The loss function has a wide variety of prominent peaks for a wide energy range (Figure 4(g)). The plasmonic energy (ℏω_p) is shown by the major peak of the loss function diagram. The several energy loss peaks for ZrS₂ and X-doped ZrS₂ (X = O, Se, and Te) are observed at 1.82, 3.95, 5.90, and 7.48 eV, which correspond to their plasma frequency.

Figure 4(c) shows the imaginary dielectric function (ω). From our computed results, the peaks of the imaginary parts of the dielectric function show at visible and UV energy regions. The interband transition from VB to CB is associated with 1.44 eV and 3.12 eV, but the value of the imaginary part of the dielectric constant is a small change for doped ZrS₂ monolayers than pristine ZrS₂ structures. Figure 4(d) exhibits the conductivity of the pristine and doped structures. It measures the number of free charge carriers generated as a result of bond breakage caused by the electron-photon interaction [53]. For all the structures, it reaches an extreme in the UV energy region. The maximum values are observed at 5.67 eV, 5.76 eV, 5.65 eV, and 5.61 eV for ZrS₂ and X-doped ZrS₂ (O, Se, and Te), respectively, and the conductance vanishes for higher energies, i.e., the conductivity peak blue shifted after O-doping but red-shifted after Se and Te-doping. This result signifies that comparatively less energy photons are required to achieve maximum conductivity for Te-doped ZrS₂. Figure 4(e) describes the reflection of the structures, which is frequency-dependent. When compared to other energies, the minimum absorption for UV photons shows a high reflectivity in this area. Reflectivity represents the fraction of loss of the incident energy via reflection. In the visible energy range, the reflectivity ranges between 0.04 and 0.13 with a maximum in the green wavelength region. In the higher energy region, up to 13.6% of reflection is observed for the pristine ZrS₂. Meanwhile, the reflectivity decreased significantly after doping in visible and UV regions.

The reflectivity spectra also show red shifting after O-doping and blue shifting after Se and Te-doping. All the structures show very less reflection of incident photons (<14%), which can provide better performance in optoelectronic applications. Since both the reflectivity and refractive index represent the lowering of light speed in the medium, curves for follow the analogous pattern as the dielectric function’s real part, as shown in Figure 4(f). The structures possess a comparatively higher refractive index in the visible energy region. The fact that there is no optical response above 15 eV means that the electronic coupling is low above these energies and that photons above such energies face little to no resistance as they flow through the material.

4. Conclusion

The structural, optical, and electronic properties of ZrS₂ and chalcogen atoms mono-doping ZrS₂ are studied using the first-principle methods based on DFT. A slight deformation of the unit cell was observed after doping due to the variation of dopant radius. The minimum formation energy among the doped structures is for O-doped ZrS₂ which signifies the most stable structure. All the structures are shown with the CBM and VBM located at Q and Γ points, respectively. The pristine ZrS₂ and O, Se, or Te-doped ZrS₂ monolayers are indirect band gap semiconductors with band gaps of 1.187 eV, 1.227 eV, 1.146 eV, and 0.922 eV, respectively. According to the density of states analysis, the S-3p orbital for pristine ZrS₂ monolayer and S-3p and Zr-4p orbitals for doped ZrS₂ monolayers contribute to the VBM, but the Zr-3d orbital is contributed to the CBM. All the structures showed maximum optical conductivity and strong absorption with a maximum absorption coefficient over 10⁴ cm⁻¹ in the UV region, suggesting that the structure is very suitable for UV filter and detector applications.

Data Availability

Research data are not shared since they are still a part of an ongoing research.

Conflicts of Interest

The authors declare that they have no conflicts of interest.

Acknowledgments

This research was supported by the Condensed Matter Physics Lab and the authors thank the National Science and Technology (NST) Fellowship, under the Ministry of Science and Technology, Bangladesh, for offering financial support for this research.

References

D. Malko, C. Neiss, F. Viñes, and A. Görling, “Competition for graphene: graphynes with direction-dependent Dirac cones,” Physical Review Letters, vol. 108, no. 8, Article ID 086804, 2012.
View at: Publisher Site | Google Scholar
C. C. Liu, W. Feng, and Y. Yao, “Quantum spin Hall effect in silicene and two-dimensional germanium,” Physical Review Letters, vol. 107, no. 7, Article ID 076802, 2011.
View at: Publisher Site | Google Scholar
P. Vogt, P. De Padova, C. Quaresima et al., “Silicene: compelling experimental evidence for graphenelike two-dimensional silicon,” Physical Review Letters, vol. 108, no. 15, Article ID 155501, 2012.
View at: Publisher Site | Google Scholar
K. Watanabe, T. Taniguchi, and H. Kanda, “Direct-bandgap properties and evidence for ultraviolet lasing of hexagonal boron nitride single crystal,” Nature Materials, vol. 3, no. 6, pp. 404–409, May 2004.
View at: Publisher Site | Google Scholar
G. Giovannetti, P. A. Khomyakov, G. Brocks, P. J. Kelly, and J. Van Den Brink, “Substrate-induced band gap in graphene on hexagonal boron nitride: ab initio density functional calculations,” Physical Review B, vol. 76, no. 7, Article ID 073103, 2007.
View at: Publisher Site | Google Scholar
Q. H. Wang, K. Kalantar-Zadeh, A. Kis, J. N. Coleman, and M. S. Strano, “Electronics and optoelectronics of two-dimensional transition metal dichalcogenides,” Nature Nanotechnology, vol. 7, no. 11, pp. 699–712, 2012.
View at: Publisher Site | Google Scholar
P. Blake, E. W. Hill, A. H. Castro Neto et al., “Making graphene visible,” Applied Physics Letters, vol. 91, no. 6, Article ID 063124, 2007.
View at: Publisher Site | Google Scholar
A. R. Botello-Méndez, F. López-Urías, M. Terrones, and H. Terrones, “Metallic and ferromagnetic edges in molybdenum disulfide nanoribbons,” Nanotechnology, vol. 20, pp. 325703–325732, 2009.
View at: Publisher Site | Google Scholar
S. Tongay, J. Zhou, C. Ataca et al., “Broad-range modulation of light emission in two-dimensional semiconductors by molecular physisorption gating,” Nano Letters, vol. 13, no. 6, pp. 2831–2836, 2013.
View at: Publisher Site | Google Scholar
Q. Peng, C. Liang, W. Ji, and S. De, “A theoretical analysis of the effect of the hydrogenation of graphene to graphane on its mechanical properties,” Physical Chemistry Chemical Physics, vol. 15, no. 6, pp. 2003–2011, 2013.
View at: Publisher Site | Google Scholar
B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti, and A. Kis, “Single-layer MoS2 transistors,” Nature Nanotechnology, vol. 6, no. 3, pp. 147–150, 2011.
View at: Publisher Site | Google Scholar
O. Ochedowski, K. Marinov, G. Wilbs et al., “Radiation hardness of graphene and MoS2 field effect devices against swift heavy ion irradiation,” Journal of Applied Physics, vol. 113, no. 21, Article ID 214306, 2013.
View at: Publisher Site | Google Scholar
Y. Zhou, Z. Wang, P. Yang et al., “Tensile strain switched ferromagnetism in layered NbS2 and NbSe2,” ACS Nano, vol. 6, no. 11, pp. 9727–9736, 2012.
View at: Publisher Site | Google Scholar
C. Lee, X. Wei, J. W. Kysar, and J. Hone, “Measurement of the elastic properties and intrinsic strength of monolayer graphene,” Science, vol. 321, no. 5887, pp. 385–388, 2008.
View at: Publisher Site | Google Scholar
A. K. Geim, “Graphene: status and prospects,” Science, vol. 324, no. 5934, pp. 1530–1534, 2009.
View at: Publisher Site | Google Scholar
Y. M. Lin, K. A. Jenkins, A. Valdes-Garcia, J. P. Small, D. B. Farmer, and P. Avouris, “Operation of graphene transistors at gigahertz frequencies,” Nano Letters, vol. 9, no. 1, pp. 422–426, 2009.
View at: Publisher Site | Google Scholar
Y. M. Lin, C. Dimitrakopoulos, K. A. Jenkins et al., “100-GHz transistors from wafer-scale epitaxial graphene,” Science, vol. 327, no. 5966, 2010.
View at: Publisher Site | Google Scholar
L. Liao, Y. C. Lin, M. Bao et al., “High-speed graphene transistors with a self-aligned nanowire gate,” Nature, vol. 467, no. 7313, pp. 305–308, 2010.
View at: Publisher Site | Google Scholar
K. S. Novoselov, V. I. Fal’Ko, L. Colombo, P. R. Gellert, M. G. Schwab, and K. Kim, “A roadmap for graphene,” Nature, vol. 490, no. 7419, pp. 192–200, 2012.
View at: Publisher Site | Google Scholar
G. Cocco, E. Cadelano, and L. Colombo, “Gap opening in graphene by shear strain,” Physical Review B, vol. 81, no. 24, Article ID 241412, 2010.
View at: Publisher Site | Google Scholar
J. Viana-Gomes, V. M. Pereira, and N. M. R. Peres, “Magnetism in strained graphene dots,” Physical Review B, vol. 80, no. 24, Article ID 245436, 2009.
View at: Publisher Site | Google Scholar
Y. Zhang, T. T. Tang, C. Girit et al., “Direct observation of a widely tunable bandgap in bilayer graphene,” Nature, vol. 459, no. 7248, pp. 820–823, 2009.
View at: Publisher Site | Google Scholar
B. Wong, H. Simon, G. O. Nanoscale, and G. O'Bryan, “Reversible, opto-mechanically induced spin-switching in a nanoribbon-spiropyran hybrid material,” Nanoscale, vol. 4, no. 4, pp. 1321–1327, 2012.
View at: Publisher Site | Google Scholar
M. Kim, N. S. Safron, C. Huang, M. S. Arnold, and P. Gopalan, “Light-driven reversible modulation of doping in graphene,” Nano Letters, vol. 12, no. 1, pp. 182–187, 2012.
View at: Publisher Site | Google Scholar
A. Splendiani, L. Sun, Y. Zhang et al., “Emerging photoluminescence in monolayer MoS2,” Nano Letters, vol. 10, no. 4, pp. 1271–1275, 2010.
View at: Publisher Site | Google Scholar
H. S. S. Ramakrishna Matte, A. Gomathi, A. Manna et al., “MoS2 and WS2 analogues of graphene,” Angewandte Chemie International Edition, vol. 49, no. 24, pp. 4059–4062, 2010.
View at: Publisher Site | Google Scholar
S. Haastrup, M. Strange, M. Pandey et al., “The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals,” 2D Materials, vol. 5, no. 4, Article ID 042002, 2018.
View at: Publisher Site | Google Scholar
M. N. Gjerding, A. Taghizadeh, A. Rasmussen et al., “Recent progress of the computational 2D materials database (C2DB),” 2D Materials, vol. 8, no. 4, Article ID 044002, 2021.
View at: Publisher Site | Google Scholar
J. Kang, S. Tongay, J. Li, and J. Wu, “Monolayer semiconducting transition metal dichalcogenide alloys: stability and band bowing,” Journal of Applied Physics, vol. 113, no. 14, Article ID 143703, 2013.
View at: Publisher Site | Google Scholar
Z. Zeng, Z. Yin, X. Huang et al., “Single-layer semiconducting nanosheets: high-yield preparation and device fabrication,” Angewandte Chemie, vol. 123, no. 47, pp. 11289–11293, 2011.
View at: Publisher Site | Google Scholar
M. Zhang, Y. Zhu, X. Wang et al., “Controlled synthesis of ZrS2 monolayer and few layers on hexagonal boron nitride,” Journal of the American Chemical Society, vol. 137, no. 22, pp. 7051–7054, 2015.
View at: Publisher Site | Google Scholar
S. Ahmad, R. D’Souza, and S. Mukherjee, “Band gap modulation of ZrX2 (X = S, Se, Te) mono-layers under biaxial strain and transverse electric field and its lattice dynamic properties: a first principles study,” Materials Research Express, vol. 6, no. 3, Article ID 036308, 2018.
View at: Publisher Site | Google Scholar
D. C. Reynolds, C. W. Litton, and T. C. Collins, “Zeeman effects in the edge emission and absorption of ZnO,” Physics Reviews, vol. 140, no. 5A, pp. A1726–A1734, 1965.
View at: Publisher Site | Google Scholar
W. Kohn and P. Vashishta, “General density functional theory,” in Theory of the Inhomogeneous Electron Gas, pp. 79–147, Springer US, Berlin, Germany, 1983.
View at: Publisher Site | Google Scholar
M. D. Segall, P. J. D. Lindan, M. J. Probert et al., “First-principles simulation: ideas, illustrations and the CASTEP code,” Journal of Physics: Condensed Matter, vol. 14, no. 11, pp. 2717–2744, 2002.
View at: Publisher Site | Google Scholar
J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Physical Review Letters, vol. 77, no. 18, pp. 3865–3868, 1996.
View at: Publisher Site | Google Scholar
J. D. Head and M. C. Zerner, “A Broyden-Fletcher-Goldfarb-Shanno optimization procedure for molecular geometries,” Chemical Physics Letters, vol. 122, no. 3, pp. 264–270, 1985.
View at: Publisher Site | Google Scholar
S. Li, C. Wang, and H. Qiu, “Single- and few-layer ZrS2 as efficient photocatalysts for hydrogen production under visible light,” International Journal of Hydrogen Energy, vol. 40, no. 45, pp. 15503–15509, 2015.
View at: Publisher Site | Google Scholar
B. Yang, H. Zheng, R. Han, X. Du, and Y. Yan, “Tuning the magnetism of a ZrS2 monolayer by substitutional doping,” RSC Advances, vol. 4, no. 97, pp. 54335–54343, 2014.
View at: Publisher Site | Google Scholar
C. Xia, Y. Peng, H. Zhang, T. Wang, S. Wei, and Y. Jia, “The characteristics of n- and p-type dopants in SnS2 monolayer nanosheets,” Physical Chemistry Chemical Physics, vol. 16, no. 36, pp. 19674–19680, 2014.
View at: Publisher Site | Google Scholar
C. Xia, Y. Peng, S. Wei, and Y. Jia, “The feasibility of tunable p-type Mg doping in a GaN monolayer nanosheet,” Acta Materialia, vol. 61, no. 20, pp. 7720–7725, 2013.
View at: Publisher Site | Google Scholar
Y. Peng, C. Xia, H. Zhang, T. Wang, S. Wei, and Y. Jia, “Characteristics of p-typeMg-doped GaS and GaSe nanosheets,” Physical Chemistry Chemical Physics, vol. 16, no. 35, pp. 18799–18804, 2014.
View at: Publisher Site | Google Scholar
Y. Peng, C. Xia, H. Zhang, T. Wang, S. Wei, and Y. Jia, “Tunable electronic structures of p -type Mg doping in AlN nanosheet,” Journal of Applied Physics, vol. 116, no. 4, Article ID 044306, 2014.
View at: Publisher Site | Google Scholar
M. D. Segall, R. Shah, C. J. Pickard, and M. C. Payne, “Population analysis of plane-wave electronic structure calculations of bulk materials,” Physical Review B, vol. 54, no. 23, pp. 16317–16320, 1996.
View at: Publisher Site | Google Scholar
R. Khatun, M. T. Ahmed, S. Islam, M. K. Hossain, M. A. Hossain, and F. Ahmed, “First-principles investigation of hexagonal boron-carbon-nitride (h-BCN) nanosheet (2D) as gas sensor towards toxic gases (CO, H2S, PH3, SO2, and HCN),” International Journal of Computational Materials Science and Surface Engineering, vol. 10, no. 3-4, pp. 184–194, 2021.
View at: Publisher Site | Google Scholar
J. J. Philips, M. A. Hudspeth, P. M. Browne, and J. E. Peralta, “Basis set dependence of atomic spin populations,” Chemical Physics Letters, vol. 495, no. 1–3, pp. 146–150, 2010.
View at: Publisher Site | Google Scholar
Y. Li, J. Kang, and J. Li, “Indirect-to-direct band gap transition of the ZrS2 monolayer by strain: first-principles calculations,” RSC Advances, vol. 4, no. 15, pp. 7396–7401, 2014.
View at: Publisher Site | Google Scholar
Y. Wang and Z. Geng, “Electronic structures of p-type impurity in ZrS2 monolayer,” RSC Advances, vol. 6, no. 63, pp. 58325–58328, 2016.
View at: Publisher Site | Google Scholar
F. Torrens and G. Castellano, “Periodic table,” in New Frontiers in Nanochemistry, pp. 403–425, Apple Academic Press, New Jersey, NJ, USA, 2020.
View at: Publisher Site | Google Scholar
E. M. V. Valerio Lucarini, J. J. Saarinen, and K.-E. Peiponen, Kramers-Kronig Relations in Optical Materials Research, Springer Science & Business Media, Berlin, Germany, 2005.
N. A. Shahed, M. Nishat, S. Khanom, M. K. Hossain, M. A. Hossain, and F. Ahmed, “Effect of oxygen deficiency on optical and magnetic properties of Ba2MMoO6 (M=Cr, Mn, Fe): a first-principles study,” Computational Condensed Matter, vol. 23, 2020.
View at: Publisher Site | Google Scholar
S. S. A. Gillani, R. Ahmad, I. Zeba et al., “Effect of external pressure on the structural stability, electronic structure, band gap engineering and optical properties of LiNbO3: an ab-initio calculation,” Materials Today Communications, vol. 23, Article ID 100919, 2020.
View at: Publisher Site | Google Scholar
M. K. Butt, M. Yaseen, A. Ghaffar, and M. Zahid, “First principle insight into the structural, optoelectronic, half metallic, and mechanical properties of cubic perovskite NdInO3,” Arabian Journal for Science and Engineering, vol. 45, no. 6, pp. 4967–4974, 2020.
View at: Publisher Site | Google Scholar

Copyright

Copyright © 2023 Sayedul Hasan et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

PDF Download Citation

Download other formats

Order printed copies

Advances in Materials Science and Engineering

Investigation of Structural, Electronic, and Optical Properties of Chalcogen-Doped ZrS2: A DFT Analysis

Abstract

1. Introduction

2. Computational Details

3. Results and Discussion

3.1. Optimized Structures

3.2. Mulliken and Hirshfeld Charge Analysis

3.3. Band Structure Analysis

3.4. Density of States (DOS) Analysis

3.5. Optical Properties

4. Conclusion

Data Availability

Conflicts of Interest

Acknowledgments

References

Copyright

Investigation of Structural, Electronic, and Optical Properties of Chalcogen-Doped ZrS₂: A DFT Analysis