Optoelectronic properties of germanium iodide perovskites AGel_3 (A=K, Rb and Cs): first principles investigations

Houari M.; Bouadjemi B.; Matougui M.; Haid S.; Lantri T.; Aziz Z.; Bentata S.; Bouhafs B.

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Optoelectronic properties of germanium iodide perovskites AGel_3 (A=K, Rb and Cs): first principles investigations

机译：碘化锗钙钛矿AGel_3（A = K，Rb和Cs）的光电性能：第一原理研究

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In this paper, we have investigated the structural, optoelectronic and elastic properties of AGeI(3) (A=K, Rb and Cs) using the density functional theory with generalized gradient approximation (GGA) for potential exchange correlation. The modified Becke-Johnson (mBJ-GGA) potential approximation is also used for calculating the optoelectronic properties of the material. The results show that the band structure of the perovskites AGeI(3) (have a semiconductor behavior with direct band gap at R-R direction, the gap energy values calculated with mBJ-GGA, for each compound as following: 0.58, 0.63, and 0.71eV, respectively. The optical properties, such as real and imaginary parts of the dielectric functions, refractive index, reflectivity, conductivity and absorption coefficient are investigated. As results, these compounds are competent candidates photovoltaic application like light harvester.

机译：在本文中，我们使用密度泛函理论和广义梯度近似（GGA）进行了潜在的交换相关性，研究了AGeI（3）（A = K，Rb和Cs）的结构，光电和弹性特性。改进的Becke-Johnson（mBJ-GGA）电势近似值还用于计算材料的光电性能。结果表明，钙钛矿AGeI（3）的能带结构（具有在RR方向具有直接带隙的半导体行为，使用mBJ-GGA计算的每种化合物的能隙值分别为：0.58、0.63和0.71eV）分别研究了介电函数的实部和虚部，折射率，反射率，电导率和吸收系数等光学性质，这些化合物可作为光收集器等光伏应用的有力候选。

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《Optical and quantum electronics》 |2019年第7期|234.1-234.14|共14页
作者
Houari M.; Bouadjemi B.; Matougui M.; Haid S.; Lantri T.; Aziz Z.; Bentata S.; Bouhafs B.;
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作者单位

Abdelhamid Ibn Badis Univ, Lab Technol & Solids Properties, Mostaganem 27000, Algeria;

Abdelhamid Ibn Badis Univ, Lab Technol & Solids Properties, Mostaganem 27000, Algeria;

Abdelhamid Ibn Badis Univ, Lab Technol & Solids Properties, Mostaganem 27000, Algeria;

Abdelhamid Ibn Badis Univ, Lab Technol & Solids Properties, Mostaganem 27000, Algeria;

Abdelhamid Ibn Badis Univ, Lab Technol & Solids Properties, Mostaganem 27000, Algeria;

Abdelhamid Ibn Badis Univ, Lab Technol & Solids Properties, Mostaganem 27000, Algeria;

Abdelhamid Ibn Badis Univ, Lab Technol & Solids Properties, Mostaganem 27000, Algeria|Mustapha Stambouli Univ Mascara, Mascara 29000, Algeria;

Univ Djillali Liabes Sidi Bel Abbes, Lab Modelisat & Simulat Sci Mat, Sidi Bel Abbes 22000, Algeria;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);
原文格式 PDF
正文语种 eng
中图分类
关键词
Density functional theory (DFT); Halide perovskites; Semiconductor; Optoelectronic properties;

机译：密度函数理论（DFT）;卤化物蠕动;半导体;光电性质;

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Optoelectronic properties of germanium iodide perovskites AGel_3 (A=K, Rb and Cs): first principles investigations

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