Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs2AgInCl6 and Cs2AgSbCl6 double perovskite semiconductors using a first-principles study

Keqing Zhang; Lijun Zhang; S K S Saravana Karthikeyan; Chang Yi Kong; Fuchun Zhang; Xiang Guo; Nam Nguyen Dang; Sankar Ganesh Ramaraj; Xinghui Liu

doi:10.1039/d3cp03795a

Structural, electronic, optical, elastic, thermodynamic and thermal transport properties of Cs₂AgInCl₆ and Cs₂AgSbCl₆ double perovskite semiconductors using a first-principles study

Phys Chem Chem Phys. 2023 Nov 29;25(46):31848-31868. doi: 10.1039/d3cp03795a.

Authors

Keqing Zhang¹, Lijun Zhang¹, S K S Saravana Karthikeyan², Chang Yi Kong^{2

3}, Fuchun Zhang⁴, Xiang Guo⁵, Nam Nguyen Dang^{6

7}, Sankar Ganesh Ramaraj^{8

9}, Xinghui Liu^{5

10}

Affiliations

¹ School of Chemical Engineering, Henan Technical Institute, Zhengzhou, Henan, 450042, P. R. China.
² Department of Environment and Energy System, Graduate School of Science and Technology, Shizuoka University, 3-5-1 Johoku, Naka-ku, Hamamatsu 432-8561, Japan.
³ Department of Applied Chemistry and Biochemical Engineering, Faculty of Engineering, Shizuoka University, 3-5-1 Johoku, Naka-ku, Hamamatsu 432-8561, Japan.
⁴ School of Physics and Electronic Information, Yan'an University, Yan'an, 716000, China.
⁵ Science and Technology on Aerospace Chemical Power Laboratory, Hubei Institute of Aerospace Chemotechnology, Xiangyang 441003, Hubei, China. guoxiang@casc42.cn.
⁶ Future Materials & Devices Lab., Institute of Fundamental and Applied Sciences, Duy Tan University, Ho Chi Minh City, Vietnam.
⁷ The Faculty of Environmental and Chemical Engineering, Duy Tan University, Danang, Vietnam.
⁸ Department of Bioengineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-Ku, Tokyo 113-8656, Japan. ramaraj@g.ecc.u-tokyo.ac.jp.
⁹ Department of Materials Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences (SIMTS), Thandalam, Chennai - 602105, Tamilnadu, India.
¹⁰ Division of Research and Development, Lovely Professional University, Phagwara, 144411, India.

PMID: 37968998
DOI: 10.1039/d3cp03795a

Abstract

In this study, we employ the framework of first-principles density functional theory (DFT) computations to investigate the physical, electrical, bandgap and thermal conductivity of Cs₂AgInCl₆-CAIC (type I) and Cs₂AgSbCl₆-CASC (type II) using the GGA-PBE method. CAIC possesses a direct band gap energy of 1.812 eV, while CASC demonstrates an indirect band gap energy of 0.926 eV. The CAIC and CASC exhibit intriguingly reduced thermal conductivity, which can be attributed to the notable reduction in their respective Debye temperatures, measuring 182 K and 135 K, respectively. The Raman active modes computed under ambient conditions have been compared with real-world data, showing excellent agreement. The thermal conductivity values of CAIC and CASC compounds exhibit quantum mechanical characteristics, with values of 0.075 and 0.25 W m^-1 K^-1, respectively, at 300 K. It is foreseen that these outcomes will generate investigations concerning phosphors and diodes that rely on single emitters, with the aim of advancing lighting and display technologies in the forthcoming generations.