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Your search keyword '"Rai, Dibya Prakash"' showing total 14 results
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7. A Halide‐Based Perovskite CsGeX3 (X = Cl, Br, and I) for Optoelectronic and Piezoelectric Applications.

Author

Celestine, Lalengmawia, Zosiamliana, Renthlei, Gurung, Shivraj, Bhandari, Shalika Ram, Laref, Amel, Abdullaev, Sherzod, and Rai, Dibya Prakash

Subjects
PEROVSKITE, DENSITY functional theory, CLEAN energy, ENERGY harvesting, METAL halides
Abstract

By means of the study of the first principles within the framework of density functional theory, the inorganic metal halide perovskite CsGeX3 (X = Cl, Br, and I) is thoroughly investigated for its potential application in the field of green energy harvest. The structural, electronic, optical, mechanical, and piezoelectric properties have been calculated. Herein, the computed electronic properties reveal a direct bandgap semiconducting nature with electronic bandgap Eg$_{\text{g}}$ = 2.01, 1.38, and 0.85 eV for X = Cl, Br, and I, respectively. Since the most prominent absorption peak falls within the vis–UV region, this implies that they are the potential candidates for photovoltaic applications. To check and verify the thermal stability, the MD simulation was performed with time steps up to 5 ps. The highest piezoelectric coefficient values are 0.731, 1.829, and 12.48 C m−2 for X = Cl, Br, and I, respectively. The higher piezoelectric responses indicate the signature of the efficient energy materials for energy harvest through electromechanical processes. [ABSTRACT FROM AUTHOR]

Published
2024
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14. Study of Half-metallic Properties of Co2YGe (Y = Sc, Ti, V, Cr, Mn, Fe): A Density Functional Theory.

Author

Rai, Dibya Prakash, Shankar, Amit, Sandeep, Devi, Nirmala, Singh, Laishram Robindro, Sharma, Brojen Indrajit, Ghimire, Madhav Prasad, and Thapa, Ram Kumar

Subjects
*DENSITY functionals, *MATHEMATICAL models, *FUNCTIONAL analysis, *PROBABILITY theory, *MAGNETISM
Abstract

Based on density functional theory (DFT) calculations, the electronic and magnetic properties of Co2YGe Heusler compounds (Y = Sc, Ti, V, Cr, Mn and Fe) were investigated. The density of states (DOS) and band structures were studied to understand their electronic properties. Of the investigated systems, Co2CrGe and Co2MnGe exhibited 100% spin polarisation at the EF. Co2CrGe was the most stable half-metallic ferromagnet (HMF) with a 0.24 eV energy gap at the Fermi level in the spin down channel. The total magnetic moment also increased as Y went from Sc to Fe, i.e., with increasing valence electrons. The calculated magnetic moments for Co2CrGe and Co2MnGe were 3.999 μB and 5.00 μB, respectively. Based on the calculated results, the HMF character was predicted for Co2CrGe and Co2MnGe. [ABSTRACT FROM AUTHOR]

Published
2014

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