Electronic Structure, Optical Transitions, and Transport Properties of Thiocyanate-Substituted α-FAPbI3 Perovskite Analogues

被引：1

作者：

Xu, Zhuo ^{[1
,2
,3
,4
,5
]}

Luo, Weidong ^{[1
,2
,3
,4
,5
]}

Guo, Songyan ^{[1
,2
,3
,4
,5
]}

Liu, Shengzhong Frank ^{[1
,2
,3
,4
,5
,6
,7
]}

机构：

[1] Shaanxi Normal Univ, Key Lab Appl Surface & Colloid Chem, Natl Minist Educ, Xian 710119, Peoples R China

[2] Shaanxi Normal Univ, Shaanxi Key Lab Adv Energy Devices, Xian 710119, Peoples R China

[3] Shaanxi Normal Univ, Shaanxi Engn Lab Adv Energy Technol, Xian 710119, Peoples R China

[4] Shaanxi Normal Univ, Inst Adv Energy Mat, Xian 710119, Peoples R China

[5] Shaanxi Normal Univ, Sch Mat Sci & Engn, Xian 710119, Peoples R China

[6] Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China

[7] Univ Chinese Acad Sci, Beijing 100039, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2024年 / 128卷 / 03期

基金：

中国国家自然科学基金;

关键词：

SOLAR-CELLS; EFFICIENT; RASHBA;

D O I：

10.1021/acs.jpcc.3c06337

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Hybrid perovskites have emerged as the most promising photovoltaic materials due to their excellent optoelectronic properties. However, their poor intrinsic stability is still the major issue that needs to be solved. In the past few years, incorporation of a pseudohalogen in perovskites has been proved to significantly improve the stability of hybrid perovskites. In order to analyze the effect of pseudohalogen incorporation on optoelectronic properties of FABX(3) (B = Pb2+, Sn2+; X = I-, Br-, and Cl-), we performed first-principles calculations on electronic, optical, and carrier properties of FABX(3) and thiocyanate (SCN-) substituted FABX(2)(SCN) based on the density functional theory. We found that the incorporation of SCN- in FABX(3) can tune the band gaps, effective masses, and optical properties. Moreover, the incorporation of SCN- in FABX(3 )can result in a reduced radiative recombination and enhanced transport properties due to the formation of a split-split indirect band gap. Particularly, lead-free FASnI(2)(SCN) shows superior properties for photovoltaic applications.

引用

页码：1332 / 1340

页数：9