Comparison of the effects of Sr2+and Ca2+substitution on the structural and electronic properties of the perovskites CH3NH3Pb1-xYxI3 (Y--Sr, Ca) by using the Density Functional Theory

Soykan C.; Gocmez H.

首页> 外文期刊>Physica, B. Condensed Matter >Comparison of the effects of Sr2+and Ca2+substitution on the structural and electronic properties of the perovskites CH3NH3Pb1-xYxI3 (Y--Sr, Ca) by using the Density Functional Theory

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Comparison of the effects of Sr2+and Ca2+substitution on the structural and electronic properties of the perovskites CH3NH3Pb1-xYxI3 (Y--Sr, Ca) by using the Density Functional Theory

机译：SR2 +和Ca2 +取代对钙钛矿CH3NH3PB1-XYXI3（Y - SR，CA）结构和电子性质的比较使用密度函数理论

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摘要

The Vienna ab-initio simulation package (VASP) and Density Functional Theory (DFT) calculation method are used to study the structural and detailed electronic properties through atomic substitution in the CH3NH3Pb(1x)Y(x)I3 (Y--Sr, Ca x = 0.125, 0.25, 0.50, 0.75, and 1.0) perovskites. We determined that the non-stoichiometric crystal structures were calculated as a distorted orthorhombic phase as predicted by the tolerance factor range 0.7 < t < 0.9. The bandgaps of the stoichiometric CH3NH3SrI3 and CH3NH3CaI3 compounds are calculated 3.261 eV (Q -> Gamma indirect) and 3.144 eV (Q -> Gamma indirect), respectively and they are very high for ideal photo absorbers. We were determined that the bandgap (Gamma -> Gamma direct) of the CH3NH3Pb0.875Ca0.125I3, CH3NH3Pb0.750Ca0.250I3, and CH3NH3Pb0.875Sr0.125I3 compounds are calculated 1.44 eV, 1.54 eV, and 1.525 eV respectively and are more suitable for ideal photo absorbers. It was seen that Ca2+ substitution was more successful than Sr2+ substitution.

机译：采用Vienna从头算模拟软件包（VASP）和密度泛函理论（DFT）计算方法，研究了CH3NH3Pb（1x）Y（x）I3（Y--Sr，Ca x=0.125,0.25,0.50,0.75和1.0）钙钛矿中通过原子取代的结构和详细电子性质。我们确定非化学计量比晶体结构被计算为畸变正交相，如公差因子范围0.7Gamma间接）和3.144 eV（Q->Gamma间接），它们对于理想的光吸收剂来说非常高。我们确定了CH3NH3Pb0的带隙（伽马->伽马直接）。875Ca0。125I3，CH3NH3Pb0。750Ca0。250I3和CH3NH3Pb0。875Sr0。125I3化合物的计算值分别为1.44 eV、1.54 eV和1.525 eV，更适合作为理想的光吸收剂。结果表明，Ca2+替代比Sr2+替代更成功。

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来源
《Physica, B. Condensed Matter》 |2021年第1期|共9页
作者
Soykan C.; Gocmez H.;
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作者单位

Ahi Evran Univ Vocat Sch Hlth Serv Kirsehir Turkey;

Dumlupinar Univ Dept Met &

Mat Engn Kutahya Turkey;

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原文格式 PDF
正文语种 eng
中图分类物理学;
关键词
Density Functional Theory; Electronic properties; Photovoltaic; Substitution; Heterovalent perovskite CH3NH3Pb(1-x)Y(x)I3 (Y=Sr; Ca) br;

机译：密度泛函理论;电子特性;光伏;替代;杂价钙钛矿CH3NH3Pb（1-x）Y（x）I3（Y=Sr;Ca）br;

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Comparison of the effects of Sr2+and Ca2+substitution on the structural and electronic properties of the perovskites CH3NH3Pb1-xYxI3 (Y--Sr, Ca) by using the Density Functional Theory

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