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Author:

Yasin, Saman (Yasin, Saman.) | Ali, Arslan (Ali, Arslan.) | Muddassir, M. (Muddassir, M..) | Iqbal, Naeem (Iqbal, Naeem.) | Bano, N. (Bano, N..) | Shakil, M. (Shakil, M..)

Indexed by:

Scopus SCIE

Abstract:

Physical parameters such as structural, mechanical, electronic, optical and thermoelectric of lead (Pb) free halide double perovskites (DPs) Na2InBiX6 (X = Cl, Br and I), are investigated using density function theory (DFT). Generalize gradient approximation (GGA) with Perdew Burke Ernzerhof (PBE) exchange correlation functional is used to find stable structural parameters. To calculate correct band gap, electronic band structures and density of states (DOS) are evaluated using both GGA-PBE and a hybrid functional HSE06. The optical and mechanical behavior is also evaluated for the considered materials. From the analysis of optical parameters, it is found that the absorption maximum peaks of the photon energy occurred in the visible and ultra violet (UV) region. The large absorption coefficient and higher dielectric constant made these DPs promising candidates for optoelectronics. The analysis of mechanical parameters revealed that these materials are stable. Thermoelectric parameters i.e. thermoelectric parameters, Seebeck coefficient, figure of merit, power factor, electrical conductivity, carrier's concentration and thermal conductivity are also calculated and discussed.

Keyword:

Double perovskites Direct band gap Thermoelectric parameters Figure of merit Density functional theory

Author Community:

  • [ 1 ] [Yasin, Saman]Islamia Univ Bahawalpur, Inst Phys, Bahawalpur 63100, Pakistan
  • [ 2 ] [Ali, Arslan]Islamia Univ Bahawalpur, Inst Phys, Bahawalpur 63100, Pakistan
  • [ 3 ] [Muddassir, M.]Islamia Univ Bahawalpur, Inst Phys, Bahawalpur 63100, Pakistan
  • [ 4 ] [Shakil, M.]Islamia Univ Bahawalpur, Inst Phys, Bahawalpur 63100, Pakistan
  • [ 5 ] [Iqbal, Naeem]Beijing Univ Technol, Dept Appl Sci, Beijing 100024, Peoples R China
  • [ 6 ] [Bano, N.]King Saud Univ, Dept Phys & Astron, Coll Sci, POB 2455, Riyadh 11451, Saudi Arabia

Reprint Author's Address:

  • [Shakil, M.]Islamia Univ Bahawalpur, Inst Phys, Bahawalpur 63100, Pakistan

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Source :

COMPUTATIONAL AND THEORETICAL CHEMISTRY

ISSN: 2210-271X

Year: 2025

Volume: 1245

2 . 8 0 0

JCR@2022

Cited Count:

WoS CC Cited Count: 1

SCOPUS Cited Count: 1

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 6

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