7 papers
Anisotropic Phonon Heat Flow and Thermoelectric Response in Tetragonal GeS and GeSe
Neeraj Kulhari, Krishna Swaroop Sharma, K. C. Bhamu
The electronic structure, lattice dynamics, bonding, elastic response, and anisotropic thermoelectric transport properties of tetragonal GeS and GeSe were investigated usin…
A comparative first-principles investigation of bilayer NbOX2 (X=Cl, Br, I) for Photocatalytic water splitting applications
Laku Dorjee Tamang, Shivraj Gurung, Bhanu Chettri +6
Motivated by our previous work on bulk NbOX2 , where we have reported its high 1dielectric polarisation and finite piezoelectric response, this work extends to its 2D homo bilayer…
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…