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Tailoring properties of hybrid perovskites by domain-width engineering with charged walls (通过带电畴壁的畴宽工程来调整杂化钙钛矿的性质)
发布时间:2018-12-28

Tailoring properties of hybrid perovskites by domain-width engineering with charged walls (通过带电畴壁的畴宽工程来调整杂化钙钛矿的性质)
Lan Chen,Charles Paillard,Hong Jian Zhao,Jorge iniguez,Yurong Yang & Laurent Bellaiche 
npj Computational Materials 4:75 (2018)
doi:s41524-018-0134-3
Published online:12 December 2018
Abstract| Full Text | PDF OPEN

摘要:带电的铁电畴壁是一种具有非凡特性的电拓扑缺陷,令人着迷。为了寻找该类材料的全新现象,本研究以第一性原理计算,分析了以甲基铵碘化铅杂化钙钛矿构成的光伏材料,以研究畴宽对其中具有带电畴壁的畴性质的影响。研究发现这样的畴非常稳定,而且所研究的任何畴宽(即多达13个晶格常数)都具有相当低的畴壁能量。增加畴宽首先会使电子带隙线性地从1.4eV减小到大约0 eV(从而提供了有效的带隙工程),然后体系从绝缘体过渡到金属、并在畴宽最大时保持金属特性。所有这些结果可从以下方面理解:(i)沿畴壁法线的极化分量在数量上很小; (ii)内部电场与畴宽基本无关; (iii)畴壁之间的电荷转移可忽略不计。这些发现加深了人们对带电铁电畴壁的认识,并进一步扩大其应用潜力,特别是在光伏用卤化物钙钛矿领域   

Abstract:Charged ferroelectric domain walls are fascinating electrical topological defects that can exhibit unusual properties. Here, in the search for novel phenomena, we perform and analyze first-principles calculations to investigate the effect of domain width on properties of domains with charged walls in the photovoltaic material consisting of methylammonium lead iodide hybrid perovskite. We report that such domains are stable and have rather low domain wall energy for any investigated width (that is, up to 13 lattice constants). Increasing the domain width first linearly decreases the electronic band gap from 1.4eV to about zero (which therefore provides an efficient band-gap engineering), before the system undergoes an insulator-to-metal transition and then remains metallic (with both the tail-to-tail and head-to-head domain walls being conductive) for the largest widths. All these results can be understood in terms of: (i) components of polarization along the normal of the domain walls being small in magnitude; (ii) an internal electric field that is basically independent of the domain width; and (iii) rather negligible charge transfer between walls. These findings deepen the knowledge of charged ferroelectric domain walls and can further broaden their potential for applications, particularly in the context of halide perovskites for photovoltaics. 

Editorial Summary

Hybrid perovskites: The influence of ferroelectric domains (杂化钙钛矿:铁电畴的影响) 

改变杂化钙钛矿中铁电畴的宽度会影响带隙宽度,并出现沿畴壁的金属导电性。杂化钙钛矿具有较高的光伏效率,引起了人们的广泛兴趣。这些材料的铁电畴可以被带电畴壁分离,该现象预计可以影响材料的性能。阿肯色大学的Yurong Yang及其同事,采用第一性原理计算,全面研究了带电畴壁分离的铁电畴的畴宽,对材料性能的影响。他们的研究表明,即使畴很宽,畴壁也能保持稳定,畴宽增加导致带隙减小,为带隙工程提供了一个有力的工具。增加畴宽可使畴壁具有金属性

Varying the width of ferroelectric domains in hybrid perovskites influences the band-gap width, and can result in metallic conduction along the domain walls. Hybrid perovskites are very interesting because of their high photovoltaic efficiency. These materials exhibit ferroelectric domains that can be separated by charged domain walls, which are predicted to influence the material’s properties. Yurong Yang from the University of Arkansas and colleagues performed a comprehensive first-principle investigation of the impact that the width of ferroelectric domains separated by charged domain walls has on the properties of the material. They show that domain walls remain stable even when the domains are considerably wide, and that a width increase results in a decrease of the band gap, offering a handle for band-gap engineering. For larger domain widths the domain walls become metallic.

 
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