First-Principles Study of Ferroelastic Twins in Halide Perovskites

被引：22

作者：

Warwick, Andrew R. ^{[1
]}

Iniguez, Jorge ^{[2
,3
]}

Haynes, Peter D. ^{[1
]}

Bristowe, Nicholas C. ^{[1
,4
]}

机构：

[1] Imperial Coll London, Dept Mat, Exhibit Rd, London SW7 2AZ, England

[2] Luxembourg Inst Sci & Technol, Mat Res & Technol Dept, 5 Ave Hauts Fourneaux, L-4362 Esch Sur Alzette, Luxembourg

[3] Univ Luxembourg, Phys & Mat Sci Res Unit, 41 Rue Brill, L-4422 Belvaux, Luxembourg

[4] Univ Kent, Sch Phys Sci, Canterbury CT2 7NH, Kent, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2019年 / 10卷 / 06期

基金：

英国工程与自然科学研究理事会;

关键词：

METHYLAMMONIUM LEAD IODIDE; TOTAL-ENERGY CALCULATIONS; FERROELECTRIC DOMAINS; CH3NH3PBI3; BOUNDARIES; EFFICIENCY; DYNAMICS; ORIGINS;

D O I：

10.1021/acs.jpclett.9b00202

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：

We present an ab initio simulation of 90 degrees ferroelastic twins that were recently observed in methylammonium lead iodide. There are two inequivalent types of 90 degrees walls that we calculate to act as either electron or hole sinks, which leads us to propose a mechanism for enhancing charge carrier separation in photovoltaic devices. Despite separating nonpolar domains, we show these walls to have a substantial in-plane polarization of similar to 6 mu C cm(-2), due in part to flexoelectricity. We suggest this in turn could allow for the photoferroic effect and create efficient pathways for photocurrents within the wall.

引用

页码：1416 / 1421

页数：11

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