Browsing by Author "Vinturaj, V.P."

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Effect of Introducing Defects and Doping on Different Properties of Monolayer MoS2
(John Wiley and Sons Inc, 2023) Prajakta, K.; Vinturaj, V.P.; Singh, R.; Garg, V.; Pandey, S.K.; Pandey, S.K.
Herein, the comprehensive study of different properties of undoped MoS2, MoS2 lattice with sulfur (S) and, molybdenum (Mo) vacancy, and MoS2 with substitutional doping of niobium (Nb), vanadium (V), and zinc (Zn) atoms is done. The density functional theory (DFT) is used and the electronic properties like density of states, band structure, electron density, and optical properties like dielectric function, optical conductivity, and refractive index are studied. It is observed that undoped MoS2 monolayer shows direct bandgap semiconductor characteristics with a bandgap of around 1.79 eV. P-type characteristics are observed for Nb-, V-, and Zn-doped MoS2 lattices. The real part and imaginary parts of all optical parameters along x and z directions for different MoS2 supercells are found to be anisotropic in nature up to a photon energy of almost 11 eV and thereafter they show nearly isotropic nature. Finally, it is found that the obtained properties of MoS2 monolayer as per literature are suitable for next-generation MOSFET application. © 2023 Wiley-VCH GmbH.
Theoretical Investigation of BC3Monolayer for the Electrode of Na-ion Batteries
(Institute of Electrical and Electronics Engineers Inc., 2024) Vudumula, K.; Jasil, T.K.; Yadav, A.K.; Singh, R.; Vinturaj, V.P.; Pandey, S.K.
Recently, the Boron Carbide (BC3) material has gained more attention as the electrode of Li/Na ion batteries due to its ability to store lithium or sodium metal without ion clustering and phase separation. In this work, using the Quantum ESPRESSO tool, density functional theory (DFT) calculations were carried out to perform the structural and electrical properties of the BC3 monolayer material. The lattice parameters were optimized to achieve the minimum energy structure for further calculation of band structure, the density of states and dielectric constants in the pristine and Na-adsorbed on the 2 âˆ— 2 âˆ— 1 BC3 monolayer. The obtained minimum energy value is -330.302 Ry for the pristine BC3 monolayer, where as for Na- adsorbed BC3 the obtained minimum energy is -417.485. Additionally, the pristine and Na-adsorbed BC3 reveal semiconducting nature (indirect band gap 0.43 eV) and metallic nature respectively. Our study demonstrates that the BC3 monolayer has prominent potential for its application as the electrode of Na-ion batteries. Â© 2024 IEEE.
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.