First-principles calculations to investigate structural, optoelectronics and thermoelectric properties of lead free Cs2GeSnX6 (X= Cl, Br)

D Behera, SK Mukherjee - Materials Science and Engineering: B, 2023 - Elsevier
In the present investigation, we examined the structural, elastic, electronic, optical as well as
thermoelectric features of Cs 2 GeSnX 6 (X= Cl, Br) double perovskite compounds …

First-principle investigations on optoelectronics and thermoelectric properties of lead-free Rb2InSbX6 (X = Cl, Br) double perovskites: for renewable energy …

D Behera, B Mohammed, S Taieb, B Mokhtar… - The European Physical …, 2023 - Springer
In the current study, we analyzed the structural, mechanical, optoelectronics as well as
transport characteristics of double perovskite Rb2InSbX6 (X= Cl, Br) employing the FP …

First principles studies on optoelectronics and transport properties of KSrY (Y= Sb, Bi) for renewable energy application

D Behera, S Al-Qaisi, M Manzoor, R Sharma… - Materials Science and …, 2023 - Elsevier
Currently, producing equipment and goods of all kinds that are economical, energy-efficient,
and ecologically friendly is the main objective. In this study, an attempt has been made to …

A comprehensive DFT analysis on structural, electronic, optical, thermoelectric, SLME properties of new Double Perovskite Oxide Pb2ScBiO6

JA Abraham, D Behera, K Kumari, A Srivastava… - Chemical Physics …, 2022 - Elsevier
In this paper, using the FP-LAPW technique as implemented in the Wien2k code, we have
studied the structural, electronic, optical, and thermoelectric properties of lead-based double …

Optoelectronics and Transport Phenomena in Rb2InBiX6 (X = Cl, Br) Compounds for Renewable Energy Applications: A DFT Insight

D Behera, SK Mukherjee - Chemistry, 2022 - mdpi.com
In this study, we used the FP-LAPW technique based on density functional theory applied in
WIEN2k code to examine the structural, electronic, elastic, and thermoelectric properties of …

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr2BTaO6 (B = Sb, Bi) for solar cell applications

M Manzoor, D Bahera, R Sharma… - … Journal of Energy …, 2022 - Wiley Online Library
Density functional theory was used to investigate the unit structure of Sr2BTaO6 (B= Sb, Bi)
double perovskite oxides. The full‐potential linearized augmented plane wave technique is …

Theoretical Investigation of the Lead-Free K2InBiX6 (X = Cl, Br) Double Perovskite Compounds Using Ab Initio Calculation

D Behera, SK Mukherjee - JETP Letters, 2022 - Springer
In this study, we employ the full potential linearized augmented plane wave technique based
on density functional theory applied in the WIEN2k code to examine the structural, elastic …

Structural, elastic, mechanical, and thermodynamic characteristic of NaReO3 and KReO3 perovskite oxides from first principles study

D Behera, A Dixit, K Kumari, A Srivastava… - The European Physical …, 2022 - Springer
The density functional theory was used in the present study to analyse the structural,
electronic, mechanical and thermodynamic properties of the perovskite oxides XReO3 …

Theoretical insight on the electronic band structure, mechanical, vibrational and thermodynamic characteristic of antiperovskites RE3InN (RE= Y and La)

D Behera, A Dixit, B Nahak, A Srivastava… - Materials Today …, 2023 - Elsevier
The purpose of the current work is to examine the structural, elastic, phonon, and
thermodynamic features of antiperovskites RE 3 InN (RE= Y and La) compounds using the …

A Comprehensive First-Principles Investigation of SnTiO3 Perovskite for Optoelectronic and Thermoelectric Applications

D Behera, M Manzoor, R Sharma, MM Salah, I Stich… - Crystals, 2023 - mdpi.com
In this work, the structural, elastic, electronic, thermodynamic, optical, and thermoelectric
properties of cubic phase SnTiO3 employing first-principles calculation are examined. The …