2 citations · 2 across the 5 of their papers we have counts for
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Distorted polyhedral architecture enabled high thermoelectric performance of columnar double halide perovskites Cs2AgPdCl5 and Cs2AgPtCl5
Heena, Vineet Kumar Pandey, Ambesh Dixit +3
We investigate the thermoelectric properties of two newly synthesized columnar double halide perovskites CsAgPdCl and CsAgPtCl. These materials accommodate a distor…
Synergistic effect of the electronic band delocalization and bond anharmonicity on the thermoelectric performance of Cs2TeX6(X=Cl, Br, I)
Heena, Vineet Kumar Pandey, Saanvi Marethiya +3
We investigate the structural, mechanical, and thermoelectric properties of lead-free double halide perovskites Cs2TeX6 (X = Cl, Br, I) using first-principles calculations and semi…
Cu2XSiS4 (X = Ge, Sn, and Pb) materials for solar-cell applications: A DFT+SCAPS-1D simulation
H. Laltlanmawii, L. Celestine, R. Zosiamliana +4
By means of the first-principles density functional theory (DFT), I2-II-IV-VI4 type Cu-based quaternary chalcogenides Cu 2 XSiS 4 (X = Ge, Sn, and Pb) have been thoroughly investig…
Octahedral dynamics and local symmetry in hybrid perovskite FAPbI3 under thermal excitation
H. Joshi, K. C. Bhamu, A. Shankar +2
Density Functional Theory (DFT) and ab initio molecular dynamics (AIMD) simulations have been employed to investigate the evolution of local motifs within the tetragonal phase of F…
Half-metallicity and anomalous Slater-Pauling behaviour in half-Heusler CrMnSb
Himanshu Joshi, Shradhanjali Dewan, Lalrin Kima +4
This study provides a first-principles insight into half-Heusler CrMnSb to understand its deviation from the conventional Slater-Pauling semiconducting behavior. CrMnSb, having a v…
Ab-initio investigations for Structural, Mechanical, Optoelectronic, and Thermoelectric properties of Ba2SbXO6 (X=Nb, Ta) compounds
Hansraj, K. C. Bhamu, Sung Gu Kang +5
We report the structural, mechanical, electronic, optical, thermoelectric properties and spectroscopic limited maximum efficiency (SLME) of oxide double perovskite structure Ba2SbN…