Insight into the structural, electronic, mechanical, and optical properties of Pb-free new inorganic perovskite Mg3SbX3 (X = I, Br, Cl, F) via first-principles analysis

被引：10

作者：

Harun-Or-Rashid, Md. ^{[1
]}

Rahman, Md. Ferdous ^{[1
]}

Islam, Md. Monirul ^{[1
]}

Mohammed, Mustafa K. A. ^{[2
]}

Bani-Fwaz, Mutasem Z. ^{[3
]}

机构：

[1] Begum Rokeya Univ, Dept Elect & Elect Engn, Adv Energy Mat & Solar Cell Res Lab, Rangpur 5400, Bangladesh

[2] Al Karkh Univ Sci, Coll Remote Sensing & Geophys, Haifa St Hamada Palace, Baghdad 10011, Iraq

[3] King Khalid Univ, Coll Sci, Dept Chem, POB 9004, Abha 61413, Saudi Arabia

来源：

INORGANIC CHEMISTRY COMMUNICATIONS | 2024年 / 168卷

关键词：

Perovskites; DFT; Solar cells; Optoelectronic devices; PHYSICAL-PROPERTIES; PRESSURE;

D O I：

10.1016/j.inoche.2024.112864

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The structural, electronic, mechanical, and optical properties of lead-free new inorganic halide perovskites of Mg3SbX3 3 SbX 3 (X = I, Br, Cl, F) have been investigated in detail using DFT calculations in this work. Here, all the compounds exhibit cubic phases with the space group Pm-3m (221). Upon detailed analysis, the Mg3SbI3 , 3 SbI 3 , Mg3SbBr3 , 3 SbBr 3 , Mg3SbCl3 , 3 SbCl 3 , and Mg3SbF3 3 SbF 3 perovskites have shown semiconducting behavior with direct band gaps of 0.186 eV, 1.097 eV, 1.655 eV, and 3.460 eV, respectively, making them suitable for solar cell applications. Furthermore, elasticity constants reveal that all four perovskites are brittle, stiff, strong, and mechanically stable. According to optical data examined, there is significant absorption and low losses between 2 eV and 10 eV which is very useful for solar cells and optoelectronic devices.

引用

页数：7

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