Design and Simulation of an Environment-Friendly ZrS2/CuInS2 Thin Film Solar Cell Using SCAPS 1D Software

Biswas, Sunirmal Kumar; Mim, Monira Khanom; Ahmed, Md. Mostak

doi:https://doi.org/10.1155/2023/8845555

Advances in Materials Science and Engineering

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

Research Article | Open Access

Volume 2023 | Article ID 8845555 | https://doi.org/10.1155/2023/8845555

Design and Simulation of an Environment-Friendly ZrS₂/CuInS₂ Thin Film Solar Cell Using SCAPS 1D Software

Sunirmal Kumar Biswas,¹Monira Khanom Mim,¹and Md. Mostak Ahmed¹

Academic Editor: Guang Xing Liang

Received01 Jul 2023

Revised08 Sept 2023

Accepted09 Oct 2023

Published18 Oct 2023

Abstract

In this research, we proposed new inorganic ZrS₂/CuInS₂ heterojunction solar cells based on 2D dichalcogenides material using SCAPS-1D software. Transition metal dichalcogenides (TMDs) are two-dimensional materials with outstanding semiconducting properties due to their high optical absorption coefficients, nontoxic nature, significant charge carrier mobility, and tunable energy band structures. In this study, eco-friendly solar cells having the arrangement Al/ZrS₂/CuInS₂/Au have been quantitatively analyzed. This simulation employed the absorber layer CuInS₂ and the buffer layer ZrS₂ with aluminum as the front contact and gold as the back contact. The impact of the absorber layer thickness, band gap, buffer layer thickness, acceptor density, defect density, series and shunt resistances, C-V, Mott–Schottky, and the operating temperature has been studied for the proposed solar cell structure. The best performance of proposed solar cell structure thickness, band gap, and donor density for n-ZrS₂ is 0.3 µm, 1.7 eV, 1 × 10¹⁹ cm⁻³, and for p-CuInS₂, respectively, 4 µm, 1.43 eV, 2 × 10¹⁷ cm⁻³. The suggested solar cell has a power conversion efficiency of 21.1% with 0.81 V Voc, 30.5 mA/cm² Jsc, and 85.78% FF. The analysis reveals that CuInS₂ absorber material and ZrS₂ semiconducting transition metal dichalcogenides (TMDs) are potential materials for photovoltaic applications.

1. Introduction

The world’s rising energy demand is leading to an energy crisis and environmental damage virtually every day. Due to the scarcity, depletion, and ecological effects, fossil fuels still need to be a sustainable source of energy [1]. A renewable resource can replace itself spontaneously over time, resulting in no greenhouse gas emissions from fossil fuels and lowering some air pollution. Solar energy is an excellent substitute for fossil fuels such as coal and natural gas since it produces pure, clean, and renewable energy. Silicon-based solar cells with a conversion efficiency of less than 25% continue to dominate the solar cell market. The main disadvantage of solar cells today is their low efficiency and high manufacturing costs [2]. However, research is still needed to enhance existing materials or create new ones, which could lead to new opportunities for developing highly effective, low-cost, toxic-element-free devices. Thin film solar cells are introduced as second-generation solar cells. Though highly efficient, first-generation solar cells are highly cost-effective, whereas thin films are low-cost. A thin film tends to have efficiencies of around 7% and up to 27%. The future of thin films looks strong because of the resources and endurance to overcome technological challenges.

The last few decades have seen much work creating a high-quality light absorber layer. Some of the semiconductors used in solar cells have been created using various chemical and physical processes, including copper indium gallium sulfide and selenide (Cu₂InGaS₄/Se₄-CCIGS/Se), copper indium sulfide and selenide (CuInS₂/Se₂-CIS/Se), and copper zinc tin sulfide and selenide (Cu₂ZnSnS₄-CZTS). This semiconductor is binary, ternary, and quaternary. It demonstrates nontoxic and earth-abundant materials, a sufficiently high light absorption coefficient in the visible and near-infrared IR areas, and a band gap close to the solar spectrum. CuInS₂ is the most suitable type of light-absorbing material. CuInS₂ is the most suitable type of light-absorbing material. CuInS₂ is nontoxic [2], has a direct band gap (1.3–1.5 eV) [3], and has a high optical absorption coefficient (10⁵ cm⁻¹) [4] with long-term stability in solar applications [5]. Furthermore, toxic compounds such as Cd and Se are absent from CuInS₂. CuInS₂ is thus safe for the environment and appropriate for solar cell applications [6].

In recent years, numerous modeling studies have focused on CuInS₂ and ZrS₂-based solar cells. Earlier CuInS₂-based solar cell architectures with efficiencies of 21.93% [7] and 22.73% [8] were Al/ZnO: Al/CdS/CuInS₂/Mo, and ZnO: Al/i-ZnO/CdS/CuInS₂/Mo. CdS was nonetheless utilized as a buffer layer in each of these structures. Solar cells made with the CdS buffer layer are not environmentally friendly. Recent studies using ZrS₂ solar cell structures AZO/ZrS₂/CZTS and Al-ZnO/ZrS₂/CZTS have demonstrated efficiency findings of 17.6% [9] and 9.72% [10], respectively. The efficiency of simulated solar cells is, however, low. Consequently, we present novel environment-friendly, highly efficient inorganic Al/ZrS₂/CuInS₂/Au heterojunction solar cell devices.

In this simulation, we introduce nontoxic ZrS₂ as a buffer layer material, and aluminum (Al) and gold (Au) were utilized as the device’s front and back metal contacts. Zirconium disulfide (ZrS₂), which belongs to group IV of TMDCs, is an n-type semiconductor that exhibits a low misfit lattice with other absorber materials because of Van der Waals force [11]. The main benefit of TMDC over other materials is the absence of dangling bonds, which enables vertical stacking of several TMDC materials to create heterostructures without the need for lattice matching. ZrS₂ is considered a strong candidate for fabricating optoelectronics, particularly photovoltaic, due to its high absorption coefficient and readily manufactured band gap energy, which can be in the 1.2–2.2 eV range. Combining n-ZrS₂ thin films with other p-type semiconductors with appropriate energy level alignment, such as CuInS₂, could be the future key to have solar cells with higher efficiency.

2. Numerical Simulation and Parameters of Materials

In this study, SCAPS-1D simulation software has been used to model the heterojunction thin film solar cells' device properties. At the Electronics and Information Systems (EIS) Department at the University of Gent in Belgium, the “Solar Cell Capacitance Simulator One-Dimensional” (SCAPS-1D) application was developed to model solar cells. [12]. The continuity equation and Poisson’s equation are given for the free electrons and holes in the conduction and valence bands[13]. The electron and hole continuity equations are as follows:where G is the generation rate, Jn and Jp are the current densities for electrons and holes, respectively. The Poisson formula is as follows:where e is the electrical charge, ε_r is the relative, ε₀ is the vacuum permittivity, ψ is the electrostatic potential, p and n are the concentrations of holes and electrons, respectively, N_A and N_D are the charge impurities of the acceptor and donor types, respectively, and ρ_p and ρ_n are the distributions of holes and electrons, respectively. SCAPS-1D solves the above equations while considering boundary conditions using the steady-state response of the fundamental semiconductor equations in one dimension. The suggested thin film solar cell structure is shown schematically in Figure 1. The references specify the ZrS₂ and CuInS₂ thin film parameters listed in Table 1 and are used to execute our numerical calculations.

The ZrS₂/CuInS₂-based thin film solar cell’s proposed energy band diagram was extracted using the SCAPS-1D program. The energy band diagram, shown in Figure 2, describes the optical characteristics of solar cells.

3. Results and Discussion

3.1. Impact of Absorber Layer (CuInS₂) Thickness and Band Gap

Figure 3 illustrates the influence of the band gap and absorber layer thickness on solar cell performance metrics. The band gap and buffer layer thickness in this work were fixed at 1.7 eV and 0.3 µm, respectively. One of the essential factors in improving solar cells' efficiency is the absorber layer’s thickness [14, 15]. Figure 3(a) shows that all solar cell output parameters significantly increased as the absorber layer thickness increased. The Voc rises from 0.746 V to 0.812 V. While varying the absorber thickness from 0.5 to 5.0 µm, Jsc increases from 25.33 mA/cm² to 30.72 mA/cm², fill factor changes from 83.37% to 85.86%, and efficiency rises from 15.75% to 21.43%. This may be due to the fact that when the absorber layer thickens, more short-wavelength photons are absorbed, which boosts the photogeneration of more free carriers [16].

(a)

(b)

The band gap of the active layer is significant in achieving high-efficiency solar cells. The band gap of the ideal photovoltaic material is between 1 eV and 1.8 eV [17]. Figure 3(b) shows the impact of the band gap of the absorber layer on solar output parameters. The absorber layer CuInS₂ band gap varies from 1.3 eV to 1.5 eV. When the band gap of the absorber layer is 1.3 eV, the value of Voc is 0.8058 V, Jsc 34.67 mA/cm², FF 85.72%, and efficiency 23.95%. When the band gap of the absorber layer is 1.5 eV, the value of Voc is 0.8065 V, Jsc 27.87 mA/cm², FF 85.82%, and efficiency 19.29%. Equation (4) could explain these findings: The local collection efficiency of light absorption improves at the interface between the thin films of p-CuInS2 and n-ZrS2 as the band gap increases, accelerating the rate of carrier production and increasing the open circuit voltage [16].

From Figure 3(b), efficiency is decreased from 25.43% to 14% when the band gap of the absorber layer increases from 1 eV to 1.8 eV. Efficiency is declining because fewer electrons can enter the conduction band when the gap between the valence and conduction bands increases [18, 19].

3.2. Impact of Buffer Layer (ZrS₂) Thickness

For optimal solar cell performance, optimizing the thickness of the buffer layer is essential [19–21]. When sunlight reaches the absorber layer, the buffer layer’s thickness must be decreased. Therefore, activating the light spectrum’s absorption process is important [22]. Figure 4 illustrates the influence of buffer layer thickness on solar cell output parameters. The thickness varies from 0.1 µm to 0.5 µm. Here, the Voc increases from 0.8062 to 0.805 V.

Increased buffer thickness results in more photons being absorbed outside the hole diffusion length region, lowering the recombination rate and raising Voc [23]. Though it is observed that after 300 nm, Voc has reached to saturation point, the short circuit current increased slightly from 30.37 to 30.56 mA/cm², and the fill factor changes from 85.6 to 85.85%. Efficiency has risen slightly from 20.96 to 21.16%. Through the simulation, it is noticed that the efficiency is becoming saturated after 300 nm. Our solar cell optimum buffer layer thickness was 300 nm for the above results.

3.3. Current Density-Voltage (J-V) Characteristics

Figure 5 illustrates the current density-voltage characteristics of the proposed solar cell. The thickness of the absorber layer varies from 0.5 to 5 µm. The Voc rises from 0.74 V to 0.81 V as the thickness rises. The Jsc is increased from 25.33 to 30.72 mA/cm². The fill factor rises from 83.37% to 85.8%. Efficiency also increases from 15.75% to 21.43%. The current density-voltage curve demonstrates that efficiency rises as thickness rises simultaneously. The reason behind that is the addition of electron-hole pairs with increasing active layer thickness [24].

3.4. Impact of Donor Concentration and Acceptor Concentration

Figure 6(a) shows the impact of donor density on solar performance parameters. For donor density variation, acceptor density is fixed at 2 × 10¹⁷ cm⁻³; for acceptor density variation, donor density is constant at 1 × 10¹⁹ cm⁻³. Here, donor density varies from 1 × 10¹⁵ to 1 × 10²⁰ cm⁻³. As the donor density increased, both Voc and FF decreased from 0.8067 V to 0.8065 V and 85.99% to 85.81%. Jsc is nearly constant. Efficiency rises from 21.02% to 21.11%.

(a)

(b)

Figure 6(b) demonstrates the solar cell output parameters Voc, Jsc, FF, and η with variations of acceptor density. Here, density is varied from 2 × 10¹³ to 2 × 10¹⁸ cm⁻³. Voc increases dramatically from 0.5 V to 0.86 V. The fill factor increased by about 11%, from 75.09% to 86.78%. Jsc is decreased from 31.5 to 30.35 mA/cm². Efficiency increases significantly from 12.04% to 22.82%. As the combination’s depletion zone approaches, the photo-generated minority carriers are separated by an existing electrical field [25]. Higher acceptor density would decrease the device’s shunt resistance, which would lower the device’s efficiency.

3.5. Quantum Efficiency (Q-E) Curve

Figure 7 illustrates the quantum efficiency curve of the proposed solar cell. The thickness of the CuInS₂ layer ranges from 0.5 µm to 5 µm. The ratio of carriers collected by the solar cell to photons incident on the solar cell at a specific energy is known as quantum efficiency. A wavelength function or an energy value might be used to express it [26]. Figure 6 demonstrates that quantum efficiency increases at longer wavelengths when the absorber layer thickness increases. This is due to the lack of photons to produce sufficient electron-hole pairs inside the absorber layer [27]. Quantum efficiency falls to zero for wavelengths longer than 860 nm because light is not captured below band gaps for longer wavelengths of low energy.

3.6. Impact of Temperature and Defect Density

The operating temperature has significant effects on a solar cell’s efficiency [28]. The performance of the solar cell is affected by temperature changes. Temperature affects efficiency, as seen in Figure 8(a). Here, the temperature is varied from 250 K to 400 K. With the increase in temperature, efficiency is decreased. At 250 K, efficiency is 21.84% which is reduced at 400 K to 19.33%. When the temperature rises, charged particles velocities increase [29]. The rate of electron and hole recombination rises as temperature rises because there are fewer free electrons and holes accessible [30].

(a)

(b)

Figure 8(b) illustrates the solar output characteristics for the absorber layer defect density variation. Here, the absorber layer defect varies from 10¹¹ to 10¹⁵ cm⁻³, and other values are fixed. For defect density of absorber 10¹¹ cm⁻³, Voc, Jsc, FF, and η are 0.806 V, 30.5 mA/cm², 85.78%, and 21.1%, respectively. For the defect density 10¹², the parameters are 0.806 V, 30.5 mA/cm², 85.78%, and 21.1%. For the defect density 10¹³ cm⁻³, 10¹⁴ cm⁻³, 10¹⁵ cm⁻³ Voc 0.806, 0.806, 0.806 V, Jsc 30.49, 30.48, 30.37 (mA/cm²), FF 85.76%, 85.64%, 85.43%, η 21.1%, 21.06%, and 20.76%. The characteristics of solar performance parameters are decreased due to increased absorber layer defects. An increase in defects in the absorber layer results in a reduction in the charge carrier’s diffusion length and a rise in recombination carriers, which immediately affects efficiency [31].

3.7. Impact of Series and Shunt Resistance

Figure 9 illustrates the series and shunt resistance impact on the suggested solar cell. As series resistance ranged from 0 to 4 Ω-cm², shunt resistance remains constant at 10⁶ Ω-cm², and for shunt resistance, variation series is selected at 0.5 Ω-cm². Figure 9(a) shows the effect of series resistance varied from 0 to 4 Ω-cm². The variation does not impact Voc, which is constant at 0.807 V. Jsc slightly changes from 30.5 to 30.48 mA/cm². But both fill factor and efficiency decrease. The variation reduces the fill factor by 14%, from 85.78% to 71.72%. Figure 9(b) shows the effect of shunt resistance varied from 10 to 10⁶ Ω-cm². As Rsh increases, Voc dramatically increases from 0.3 V to 0.8065 V, Jsc increases from 29.04 to 30.5 mA/cm², and the efficiency changes from 2.21% to 20.16%.

(a)

(b)

3.8. Capacitance-Voltage (C-V) and Mott–Schottky Characteristics

The Mott–Schottky is a well-known and efficient tool for determining a device’s built-in potential (Vbi) and doping level [32]. The 1/C² (V) slope in the Mott–Schottky plot indicates a concentration of active trapping centers. [33–35]. Figure 10 demonstrates the C-V characteristics and Mott–Schottky plot analysis of the proposed solar cells as a function of the shallow uniform donor density (N_d) of the ZrS₂ structure. The donor density (N_d) concentration varied from 10¹⁶ cm⁻³ to 10¹⁹ cm⁻³. Figure 10(a) shows that the capacitance gradually rises with applied voltage, peaks at higher voltages. According to Figure 10(a), it has been observed that this structure is depleted at zero bias. When the forward bias is applied at a voltage of about 0.5 V, the depletion width falls to a value that is approximately comparable to the thickness of the absorber layer. Therefore, as the forward bias voltage increases, the capacitance also increases as well. The charge develops at the interface when doping rises, and the capacitance value will increase [36]. According to the Mott–Schottky relation, the built-in potential (Vbi) value is found at 1/C² = 0 on the corresponding potential axis [37, 38]. The 1/C²-V curve in Figure 10(b) is obtained by Mott–Schottky equation (2) [39, 40].where V = applied voltage, V_bi = built-in potential, A = area, C = capacitance, N_d = donor density, ɛ = the semiconductor’s permittivity, and ɛ₀ = free-space permittivity.

(a)

(b)

4. Conclusion

This research studies a noble structure (Al/ZrS₂/CuInS₂/Au) by simulation in SCAPS-1D software. The absorber layer’s variation in thickness, band gap, and concentration during the simulation ranges from 0.5 to 5 μm, 1 to 1.8 eV, 2 × 10¹³ to 2 × 10¹⁸ cm⁻³ and for the buffer layer, 0.1 to 0.5 μm, 1.4 to 1.8 eV, 10¹⁵ to 10²⁰ cm⁻³. Temperature is varied from 250 to 400 K. The frequency is fixed to 1 MHz. After the successful simulation process, CuInS₂ thin films were found to have an optimal thickness, carrier concentration, and band gap of 4 μm, 2 × 10¹⁷ cm⁻³, and 1.43 eV, respectively, and for ZrS₂ to be 0.3 μm, 10²⁰ cm⁻³, and 1.7 eV, respectively, for have higher solar cell efficiency. The highest efficiency was gained, 21.1%, with Jsc at 30.5 mA/cm², Voc at 0.806 V, and FF at 85.78%. The performance of the solar cells is observed to be reduced by high temperatures. Due to its nontoxic components, this solar cell is highly recommended for thin film solar cell technology.

Data Availability

The data supporting the investigation's results are available upon reasonable request from the relevant author.

Conflicts of Interest

The authors declare that there are no conflicts of interest.

Acknowledgments

The authors would like to thank Dr. Marc Burgelman and his colleagues at the Department of Electronics and Information Systems (ELIS), University of Gent, Belgium, for providing the SCAPS simulation package.

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Copyright © 2023 Sunirmal Kumar Biswas 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.

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Advances in Materials Science and Engineering

Design and Simulation of an Environment-Friendly ZrS2/CuInS2 Thin Film Solar Cell Using SCAPS 1D Software

Abstract

1. Introduction

2. Numerical Simulation and Parameters of Materials

3. Results and Discussion

3.1. Impact of Absorber Layer (CuInS2) Thickness and Band Gap

3.2. Impact of Buffer Layer (ZrS2) Thickness

3.3. Current Density-Voltage (J-V) Characteristics

3.4. Impact of Donor Concentration and Acceptor Concentration

3.5. Quantum Efficiency (Q-E) Curve

3.6. Impact of Temperature and Defect Density

3.7. Impact of Series and Shunt Resistance

3.8. Capacitance-Voltage (C-V) and Mott–Schottky Characteristics

4. Conclusion

Data Availability

Conflicts of Interest

Acknowledgments

References

Copyright

Design and Simulation of an Environment-Friendly ZrS₂/CuInS₂ Thin Film Solar Cell Using SCAPS 1D Software

3.1. Impact of Absorber Layer (CuInS₂) Thickness and Band Gap

3.2. Impact of Buffer Layer (ZrS₂) Thickness