{"title":"Molecular-dynamics modeling of structural stability of MAPbX3 (X=I-, CL-, BR-) as solar cells elements","authors":"M. Husenzoda, L. Gahramanli","doi":"10.15251/jor.2024.201.21","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":49156,"journal":{"name":"Journal of Ovonic Research","volume":null,"pages":null},"PeriodicalIF":0.9000,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Ovonic Research","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.15251/jor.2024.201.21","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
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.
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.
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