First-Principle Studies of the Structural, Electronic, and Optical Properties of Double-Walled Carbon Boron Nitride Nanostructures Heterosystem under Various Interwall Distances

Table 1

Status of previous studies in the literature.

Research	Methods	Results and discussion	Remarks	Refs.
Studies of (8, 0) zigzag form of CNT/BNNT	Modes of the CNT/BNNT hetero-junctions were optimized with C-N and C-N interfaces via DFT	Results demonstrated that HOMO-LUMO distributions were based on the CNT section	Failed to explain the effects of the interface separations of C-N and C-B on the electronic properties. Also, it did not report the optical properties	[7]
Study of thermal rectification in carbon/boron nitride heteronanotubes	Studies were performed on the CBNNT interface using nonequilibrium molecular dynamic (NEMD) simulations	Interfacial thermal transport was investigated in which heat flows from BNNT to CNT regions	Did not report the effects of thermal properties on the electronic transport systems of the CBNNT systems	[8]
Electronic transport of zigzag (6, 0) CNT and zigzag (6, 0) BNNT heterostructures	Properties were investigated using first-principle DFT and nonequilibrium green’s function formalism for quantum transport calculation	Results revealed that the effects of atomic compositions and joint configuration affect strongly the electronic transport properties	Did not mention anything about the effects of tube length and radius. Also, no information on the optical properties. Besides this, it has been reported that (6, 0) CNT and (6, 0) BNNT cannot exist in nature because two atoms cannot occupy the same lattice space	[9]
Review on carbon and boron nitride nanotubes: structure, property, and fabrications		Reviewed the studies on size, geometry, aspect ratio, chemical composition, and electronic structure that endow them the unique properties. Nanotube basics for CNT and BNNT were covered in this review, such as structures, properties, and synthesis methods	Did not review anything about optical properties. This revealed that a few more investigations are needed for optical properties	[10]
Study the gas sensitivity by the BNNT/SiC hetero combinations	Results were obtained via DFT first principles	A shift in the characteristic vibrational frequency of CO was observed through theoretically computed infrared spectra	There is a need to explore the absorption properties of the BNNT/CNT heterostructures. Also, did not reveal optical properties	[11]
Gas sensing studies of CNT-BNNT-CNT structures	Investigates sensing abilities of NO2, CO, O2, and H2O fluids via first-principle DFT in combination with nonequilibrium green’s function formalism	Results revealed higher sensitivity in terms of NO2 and O2 and weak sensitivity in terms of H2O	Reported that CNT-BNNT can adsorb these gases but did not highlight their significant effects on the structural, electronic, and optical properties of the CBNNT system	[12]
Study of the structural, electronic, and optical properties of the armchair CBNNT systems	Studies were performed across various interwall distances (IWD) via DFT ab initio with the GW-BSE approach	Results revealed that IWD significantly affects band gap, and optical properties were observed in both parallel and perpendicular directions	It reports higher reflection, refraction, and absorptions in parallel than the perpendicular directions	This work