14 citations · 26 across the 12 of their papers we have counts for
12 papers
Predicted High -Type and Ultralow Lattice Thermal Conductivity in AAgIrCl (A = Cs, Rb)
Neeraj Kulhari, Krishna Swaroop Sharma, Sung Gu Kang +1
A useful thermoelectric device must impede heat flow without impeding charge transport. Here, we examine how closely cubic CsAgIrCl and RbAgIrCl approach this balan…
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…
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…
Impressive Electronic Transport in BeC Monolayer
Gautam Sharma, K. C. Bhamu
We present thermoelectric properties of BeC monolayer based on density functional theory and semi-classical Boltzmann transport theory. Electronic structure calculations predic…
Computational Study of Defect variant Perovskites A2BX6 for Photovoltaic Applications
M. Faizan, K. C. Bhamu, S. H. Khan +2
A comprehensive study of the structural, electronic, and optical properties of lead-free perovskites has been carried out by means of first principles method based on DFT. The calc…
Improving the Optical and Thermoelectric Properties of Cs2InAgCl6 with Substitutional Doping: A DFT Insight
K. C. Bhamu, Enamul Haque, C. S. Praveen +4
New generation Indium based lead-free Cs2InAgCl6 is a promising halide material in photovoltaic applications due to its good air stability and non-toxic behavior. But its wide band…