Origin of pressure-induced band gap tuning in tin halide perovskites

被引：31

作者：

Coduri, Mauro ^{[1
,2
]}

Shiell, Thomas B. ^{[3
]}

Strobel, Timothy A. ^{[3
]}

Mahata, Arup ^{[4
,5
]}

Cova, Federico ^{[6
]}

Mosconi, Edoardo ^{[5
]}

De Angelis, Filippo ^{[4
,5
,7
,8
]}

Malavasi, Lorenzo ^{[1
,2
]}

机构：

[1] Dept Chem, Viale Taramelli 16, I-27100 Pavia, Italy

[2] INSTM, Viale Taramelli 16, I-27100 Pavia, Italy

[3] Carnegie Inst Sci, Earth & Planets Lab, Washington, DC 20015 USA

[4] Ist Italiano Tecnol, CompuNet, Via Morego 30, I-16163 Genoa, Italy

[5] CNR SCITEC, Computat Lab Hybrid Organ Photovolta CLHYO, Via Elce Sotto 8, I-06123 Perugia, Italy

[6] ESRF European Synchrotron, 81 Ave Martyrs, F-38000 Grenoble, France

[7] Univ Perugia, Dept Chem Biol & Biotechnol, Via Elce Sotto 8, I-06123 Perugia, Italy

[8] King Saud Univ, Chem Dept, Coll Sci, Riyadh, Saudi Arabia

来源：

MATERIALS ADVANCES | 2020年 / 1卷 / 08期

基金：

欧盟地平线“2020”; 美国国家科学基金会;

关键词：

HYBRID PEROVSKITES; IODIDE; AMORPHIZATION; TRANSITIONS; EVOLUTION;

D O I：

10.1039/d0ma00731e

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Structural and optical high-pressure study of FASnBr(3) (FA = formamidinium) revealed a cubic to orthorhombic phase transition near 1.4 GPa accompanied by a huge band gap red-shift from 2.4 to 1.6 eV, which is followed by a blue-shift of similar to 0.2 eV upon further pressure increase. DFT calculations indicate that the variation in band gap is related to changes in Sn-Br bond length alternation, with an equalization of such difference predicted at high pressure. Extending the calculations to analogous lead-free systems provides a unifying mechanistic picture of pressure-induced band gap tuning in tin halide perovskites, which is correlated to the variation of specific structural parameters. These results represent a solid guide to predict and modulate the pressure-response of metal halide perovskites based on the knowledge of their structural properties at ambient pressure.

引用

页码：2840 / 2845

页数：6

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