Optoelectronic performance of perovskite Cs<sub>2</sub>KMI<sub>6</sub> (M = Ga, In) based on high-throughput screening and first-principles calculations-Reference-Cited by-同舟云学术

Optoelectronic performance of perovskite Cs₂KMI₆ (M = Ga, In) based on high-throughput screening and first-principles calculations

Published:2023 Issue:16 Volume:25 Page:11484-11492
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Qi Fangfang¹²³,Lv Xin¹³,Song Jinhui¹³,Fu Xifeng¹²³,Meng Lingyi¹²³^ORCID,Lu Can-Zhong¹²³⁴^ORCID

Affiliation:

1. CAS Key Laboratory of Design and Assembly of Functional Nanostructures, and Fujian Provincial Key Laboratory of Nanomaterials, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, P. R. China

2. College of Chemistry and Materials Science, Fujian Normal University, Fuzhou, Fujian 350007, P. R. China

3. Xiamen Key Laboratory of Rare Earth Photoelectric Functional Materials, Xiamen Institute of Rare Earth Materials, Haixi Institutes, Chinese Academy of Sciences, Xiamen, 361021, P. R. China

4. University of Chinese Academy of Sciences, Beijing, 100049, P. R. China

Abstract

Based on the high-throughput screening, two double perovskites Cs2KMI6 (M = Ga, In) have been proposed, and their geometric and electronic structures, thermal stability, photoelectric and defect properties have been systematically investigated.

Funder

Natural Science Foundation of Fujian Province

National Key Research and Development Program of China

Chinese Academy of Sciences

National Natural Science Foundation of China

Youth Innovation Foundation of Xiamen

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP00732D