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Title: Revealing optoelectronic and transport properties of potential perovskites Cs 2PdX 6 (X = Cl, Br): A probe from density functional theory (DFT)

Abstract

Metal-halide perovskites are rapidly emerging crystalline materials that are reasonably preferred as leading aspirant for applications in optoelectronic and thermoelectric devices. In this paper, we have thoroughly reviewed and performed calculations to reveal optoelectronic and transport properties for a potential newcomer, Cs 2PdX 6 (X = Cl, Br) termed as Cesium Palladium Halides (CPH). Outcome of present computations are compared with available results and a reasonable agreement is recorded. Energy band gap computations performed reveal indirect band gap of 2.29 eV for Cs 2PdCl 6, which substantially reduces to 1.22 eV when ‘Cl’ is replaced by ‘Br’. Optical absorption spectra investigations performed here, in the energy range from 3 to 5 eV confirms effective utilization of these compounds in solar cells and other optoelectronic applications. In addition, the transport properties computations performed using semi-classical Boltzmann theory, shows constant pattern of thermo power near ambient temperature range (200–500 K), which admits possible utilization of these compounds as low temperature thermoelectric materials. Performed ZT calculations demonstrates reasonably good thermoelectric performance for both materials, as there exist minor variation (0.1) in the values over wide temperature ranges i.e. from 100 to 800 K. Further, detailed analysis of transport properties predicts p-type semiconducting naturemore » of the present series of materials.« less

Authors:
 [1];  [2];  [3]
  1. CSIR-National Chemical Lab., Pune (India). Physical and Materials Chemistry Div.; Goa Univ. (India). Dept. of Physics
  2. Manipal. Univ. Jaipur, Rajasthan (India). Dept. of Electrical Engineering
  3. Manipal Univ. Jaipur, Rajasthan (India). Dept. of Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE
OSTI Identifier:
1478996
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Solar Energy
Additional Journal Information:
Journal Volume: 162; Journal Issue: C; Journal ID: ISSN 0038-092X
Publisher:
Elsevier
Country of Publication:
United States
Language:
English

Citation Formats

Bhamu, K. C., Soni, Amit, and Sahariya, Jagrati. Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT). United States: N. p., 2018. Web. doi:10.1016/j.solener.2018.01.059.
Bhamu, K. C., Soni, Amit, & Sahariya, Jagrati. Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT). United States. doi:10.1016/j.solener.2018.01.059.
Bhamu, K. C., Soni, Amit, and Sahariya, Jagrati. Thu . "Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT)". United States. doi:10.1016/j.solener.2018.01.059.
@article{osti_1478996,
title = {Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT)},
author = {Bhamu, K. C. and Soni, Amit and Sahariya, Jagrati},
abstractNote = {Metal-halide perovskites are rapidly emerging crystalline materials that are reasonably preferred as leading aspirant for applications in optoelectronic and thermoelectric devices. In this paper, we have thoroughly reviewed and performed calculations to reveal optoelectronic and transport properties for a potential newcomer, Cs2PdX6 (X = Cl, Br) termed as Cesium Palladium Halides (CPH). Outcome of present computations are compared with available results and a reasonable agreement is recorded. Energy band gap computations performed reveal indirect band gap of 2.29 eV for Cs2PdCl6, which substantially reduces to 1.22 eV when ‘Cl’ is replaced by ‘Br’. Optical absorption spectra investigations performed here, in the energy range from 3 to 5 eV confirms effective utilization of these compounds in solar cells and other optoelectronic applications. In addition, the transport properties computations performed using semi-classical Boltzmann theory, shows constant pattern of thermo power near ambient temperature range (200–500 K), which admits possible utilization of these compounds as low temperature thermoelectric materials. Performed ZT calculations demonstrates reasonably good thermoelectric performance for both materials, as there exist minor variation (0.1) in the values over wide temperature ranges i.e. from 100 to 800 K. Further, detailed analysis of transport properties predicts p-type semiconducting nature of the present series of materials.},
doi = {10.1016/j.solener.2018.01.059},
journal = {Solar Energy},
issn = {0038-092X},
number = C,
volume = 162,
place = {United States},
year = {2018},
month = {3}
}