The impact of halogens on the structural, electronic, and optical properties of vacancy-ordered double perovskites Rb2SeX6 (X=I, Br, Cl)

被引：0

作者：

Zhang, Hao ^{[1
]}

Ou, Tianji ^{[1
]}

Jiang, Wei ^{[1
]}

Wang, Xiaomeng ^{[1
]}

Zhuang, Quan ^{[1
,2
]}

Feng, Shuang ^{[1
]}

Sun, Yong ^{[1
,3
]}

Li, Peifang ^{[1
]}

Ma, Xinjun ^{[1
]}

机构：

[1] Inner Mongolia Minzu Univ, Coll Math & Phys, Res Team Extreme Condit Phys, Tongliao 028000, Peoples R China

[2] Inner Mongolia Minzu Univ, Nano Innovat Inst NII, Coll Chem & Mat Sci, Inner Mongolia Key Lab Carbon Nanomat, Tongliao 028000, Peoples R China

[3] Inner Mongolia Univ Nationalities, Inst Condensed Matter Phys, Tongliao 028000, Peoples R China

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2024年 / 340卷

基金：

中国国家自然科学基金;

关键词：

Photovoltaics;

D O I：

10.1016/j.jssc.2024.125002

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Lead-based perovskite materials have become one of the most widely used materials in the field of photovoltaics due to their excellent properties. However, concerns over lead toxicity and the stability of materials have prompted the search for alternative, eco-friendly, and stable perovskite materials. To address this need, our study conducts an in-depth analysis of the electronic and optical properties of the lead-free double perovskite materials Rb2SeX6 (X = Cl, Br, I) using first-principles calculations. The results indicate that Rb2SeX6 perovskites possess an indirect bandgap, with values of 3.26 eV, 2.52 eV and 1.39 eV for Rb2SeCl6/Br-6/I-6, respectively. Rb2SeI6 has larger dielectric function and superior absorption spectrum across the visible range than the other two materials. Thus, Rb2SeI6 has a promising future as a photoelectric material for solar cells. Rb2SeCl6 and Rb2SeBr6 also have the potential for use in photodetectors, light-emitting diodes and other optoelectronic devices.

引用

页数：9

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