太阳能电池元件 MAPbX3（X=I-、CL-、BR-）结构稳定性的分子动力学建模

IF 0.9 4区材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Ovonic Research Pub Date : 2024-01-01 DOI:10.15251/jor.2024.201.21

M. Husenzoda, L. Gahramanli

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引用次数: 0

摘要

研究了以薄膜形式形成混合有机无机包晶结构的方法及其稳定性。采用分子动力学（MD）模拟方法对基于混合有机无机包晶石 MAPbX3 的材料进行了理论分析。基于 CaTiO3 的经典包晶结构被认为是完善计算机模拟方法和优化原子势相互作用的形状和参数的基本结构。利用各种模型概念和包晶的柔性和刚性耦合模型进行了一系列 MD 计算，并在很大范围内分析了加热过程对结构的影响。

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Molecular-dynamics modeling of structural stability of MAPbX3 (X=I-, CL-, BR-) as solar cells elements

The methods for forming hybrid organo-inorganic perovskite structures in the form of thin films and their stability are studied. The molecular-dynamics (MD) simulation approach was used to conduct theoretical analyses of materials based on the hybrid organo-inorganic perovskites MAPbX3. The classical perovskite structures based on CaTiO3 are considered the basic structure to refine the methodology of computer simulation and optimize the shape and parameters of the interaction of atomic potentials. Series of MD calculations with various model concepts, and models of flexible and rigid coupling of perovskites, the heating process's influence on the structure has been analyzed in a wide range.

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来源期刊

Journal of Ovonic Research MATERIALS SCIENCE, MULTIDISCIPLINARY-PHYSICS, APPLIED

CiteScore

1.90

自引率

20.00%

发文量

期刊介绍： Journal of Ovonic Research (JOR) appears with six issues per year and is open to the reviews, papers, short communications and breakings news inserted as Short Notes, in the field of ovonic (mainly chalcogenide) materials for memories, smart materials based on ovonic materials (combinations of various elements including chalcogenides), materials with nano-structures based on various alloys, as well as semiconducting materials and alloys based on amorphous silicon, germanium, carbon in their various nanostructured forms, either simple or doped/alloyed with hydrogen, fluorine, chlorine and other elements of high interest for applications in electronics and optoelectronics. Papers on minerals with possible applications in electronics and optoelectronics are encouraged.