Browsing by Author "Kiran, G."

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DFT Study about the Effect of Doping on the Properties of GaSb Material and Designing of High-Efficiency Infrared Photodetector
(John Wiley and Sons Inc, 2023) Bhandari, B.; Yadav, A.K.; Singh, R.; Kiran, G.; Singh, A.K.; Garg, V.; Pandey, S.K.
The gallium antimonide (GaSb) material has very attractive electronic and optoelectronic properties which are suitable for next-generation infrared (IR) photodetector applications. In this work, properties of undoped GaSb material such as density of states, bandstructure, electron density, absorption coefficient, dielectric function, refractive index, and extinction coefficient are calculated using density-functional theory (DFT). Moreover, the effects of doping with Ge, Sn, and Zn elements on these properties of GaSb material are investigated. It is found that undoped GaSb material exhibits a direct gap of ≈0.72 eV. Among different doping elements, Ge-doped GaSb produces a very significant enhancement in optical properties. The Ge-doped GaSb demonstrates a four times higher absorption coefficient in comparison to undoped GaSb in the IR region at 0.8 eV photon energy. GaSb-based photodetector device is designed using the Solar Cell Capacitance Simulator (SCAPS) 1D tool. The efficiency of the designed photodetector with optimum thicknesses and doping of different layers is found to be improved from 21.34% to 25.91% after incorporating the absorption data set obtained from the DFT calculations. Additionally, the photodetector with optimum parameters demonstrates maximum responsivity of value ≈0.31 A W−1. In the previous findings, it is demonstrated that GaSb is a very suitable material for next-generation IR photodetector applications. © 2023 Wiley-VCH GmbH.
Growth optimization and DFT investigation of doping effect on properties of VS2 monolayer crystals
(Springer Science and Business Media Deutschland GmbH, 2023) Yadav, A.K.; Patel, C.; Kiran, G.; Singh, R.; Singh, A.K.; Garg, V.; Mukherjee, S.; Pandey, S.K.
The vanadium disulfide (VS2) material, a prominent member of the two-dimensional materials family, has great potential to bridge the performance gap between current performance and contemporary energy storage device needs. Here, we report the optimization of the growth temperature of VS2 monolayer crystals using a chemical vapor deposition system. It is also found the crystal size increases with the increase of growth temperature up to 770 °C. Further increasing of growth temperature resulted in a reduction of crystal size. The atomic force microscopy measurement demonstrated the growth of monolayer thick VS2 crystal. Raman spectra revealed the formation of H-phase monolayer high-quality VS2 crystals. To understand the precise impact of doping on electronic properties, the substitutional doping of VS2 monolayer with chromium, molybdenum, and tungsten was also examined using density functional theory. The VS2 monolayer exhibits an indirect energy band gap that decreases after chromium doping of the VS2 lattice and vanishes after molybdenum and tungsten doping. Finally, it is found that tungsten-doped VS2 monolayer exhibits strong metallic character and other exceptional properties, making it suitable for electrodes of various energy storage devices. Graphical abstract: [Figure not available: see fulltext.]. © 2023, The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature.
Theoretical investigation of electronic and optical properties of doped and defective MoSe2 monolayers
(Springer, 2023) Vinturaj, V.P.; Yadav, A.K.; Jasil, T.K.; Kiran, G.; Singh, R.; Singh, A.K.; Garg, V.; Pandey, S.K.
In this work, we have investigated the various electronic and optical properties of undoped molybdenum diselenide (MoSe2) monolayer, such as band structure, density of states, electron density, dielectric function, refractive index, extinction coefficient, reflectivity and energy loss function using density functional theory. Additionally, substitutional doping using niobium (Nb) and manganese (Mn) atoms and introducing defects in undoped MoSe2 lattice were investigated to know the detailed effect of the same on its properties. It is found that the undoped MoSe2 monolayer demonstrates a direct energy bandgap of ~1.44 eV, which reduces after Mn, Nb doping and after introducing Mo, Se vacancy. The energy bandgap attains a very small value 0.2 eV after introducing Se vacancy defect in MoSe2 lattice. The extinction coefficient of MoSe2 monolayer demonstrates a significant increase from 1.79 to 2.66 a.u. after introducing the Mo vacancy in the undoped lattice. The variation of semiconductor to nearly semi-metallic character of MoSe2 by introducing defects makes it very suitable for the application in high-performance solar cells, photo-electrochemical cells, sensors and biosensor applications. © 2023, Indian Academy of Sciences.