{"title":"用于光电应用的掺镁 CsPbI3-PbSe 和 CsPbI3 的结构、电子、机械和光学响应的比较研究:第一原理研究","authors":"","doi":"10.1016/j.physb.2024.416545","DOIUrl":null,"url":null,"abstract":"<div><p>A and B-site doping has been viewed as a very effective approach to stabilise the desired perovskite cube phase of pure and doped hetero-structure CsPbI<sub>3</sub>-Pb<sub>1-x</sub>Mg<sub>x</sub>Se and the simple system CsPb<sub>1-x</sub>MgxI<sub>3</sub>. In this analysis, the effect of (Mg<sup>2+</sup>) on the crystal structure, electronic, mechanical, and optical responses of hetero-structure CsPbI<sub>3</sub>-Pb<sub>1-x</sub>Mg<sub>x</sub>Se and CsPb<sub>1-x</sub>MgxI<sub>3</sub> were thoroughly investigated, by employing first-principles computations. A theoretical study of target responses of the metal-halide CsPbI<sub>3</sub> is presented with a plane wave ultra-soft pseudopotential approach as personified in the CASTP code. The computed results show that the band gap of CsPbI<sub>3</sub>-Pb<sub>1-x</sub>Mg<sub>x</sub>Se can be changed from '1.809eV' to '1.75eV' when the concentration range (x = 0 to 0.25) is changed. A valuable band gap of '0.48eV' and '1.28eV' of doped CsPbI<sub>3</sub>-Pb<sub>1-x</sub>Mg<sub>x</sub>Se can be achieved under concentrations changed from (x = 0.25 to '0.75eV') and as shown in direct (Γ - Γ) nature and become optically active. The density of states shows that Cs-6p, I-4p, and Pb-6p states contribute to the valence band maximum, whereas the main involvement conduction band minimum by Mg-5p and Cs-6p states in the CsPbI<sub>3</sub>-Pb<sub>1-x</sub>Mg<sub>x</sub>Se system. Elastic properties designate the flexibility and softness of target materials. The computed elastic parameters further indicate that this hetero-structure material is stable under the doping concentration condition. Replacing the Pb<sup>2+</sup> site with Mg<sup>2+</sup> has red-shifted the maximum absorption edges and changed the optical characteristics to be anisotropic. Their ability of these two materials with their Mg<sup>2+</sup> based mixed halide perovskite nature for optoelectronic applications.</p></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Comparative investigation of structural, electronic, mechanical and optical responses of CsPbI3-PbSe and CsPbI3 with Mg-doped for optoelectronic applications: A first-principles study\",\"authors\":\"\",\"doi\":\"10.1016/j.physb.2024.416545\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>A and B-site doping has been viewed as a very effective approach to stabilise the desired perovskite cube phase of pure and doped hetero-structure CsPbI<sub>3</sub>-Pb<sub>1-x</sub>Mg<sub>x</sub>Se and the simple system CsPb<sub>1-x</sub>MgxI<sub>3</sub>. In this analysis, the effect of (Mg<sup>2+</sup>) on the crystal structure, electronic, mechanical, and optical responses of hetero-structure CsPbI<sub>3</sub>-Pb<sub>1-x</sub>Mg<sub>x</sub>Se and CsPb<sub>1-x</sub>MgxI<sub>3</sub> were thoroughly investigated, by employing first-principles computations. A theoretical study of target responses of the metal-halide CsPbI<sub>3</sub> is presented with a plane wave ultra-soft pseudopotential approach as personified in the CASTP code. The computed results show that the band gap of CsPbI<sub>3</sub>-Pb<sub>1-x</sub>Mg<sub>x</sub>Se can be changed from '1.809eV' to '1.75eV' when the concentration range (x = 0 to 0.25) is changed. A valuable band gap of '0.48eV' and '1.28eV' of doped CsPbI<sub>3</sub>-Pb<sub>1-x</sub>Mg<sub>x</sub>Se can be achieved under concentrations changed from (x = 0.25 to '0.75eV') and as shown in direct (Γ - Γ) nature and become optically active. The density of states shows that Cs-6p, I-4p, and Pb-6p states contribute to the valence band maximum, whereas the main involvement conduction band minimum by Mg-5p and Cs-6p states in the CsPbI<sub>3</sub>-Pb<sub>1-x</sub>Mg<sub>x</sub>Se system. Elastic properties designate the flexibility and softness of target materials. The computed elastic parameters further indicate that this hetero-structure material is stable under the doping concentration condition. Replacing the Pb<sup>2+</sup> site with Mg<sup>2+</sup> has red-shifted the maximum absorption edges and changed the optical characteristics to be anisotropic. Their ability of these two materials with their Mg<sup>2+</sup> based mixed halide perovskite nature for optoelectronic applications.</p></div>\",\"PeriodicalId\":20116,\"journal\":{\"name\":\"Physica B-condensed Matter\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-09-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physica B-condensed Matter\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S092145262400886X\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S092145262400886X","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
Comparative investigation of structural, electronic, mechanical and optical responses of CsPbI3-PbSe and CsPbI3 with Mg-doped for optoelectronic applications: A first-principles study
A and B-site doping has been viewed as a very effective approach to stabilise the desired perovskite cube phase of pure and doped hetero-structure CsPbI3-Pb1-xMgxSe and the simple system CsPb1-xMgxI3. In this analysis, the effect of (Mg2+) on the crystal structure, electronic, mechanical, and optical responses of hetero-structure CsPbI3-Pb1-xMgxSe and CsPb1-xMgxI3 were thoroughly investigated, by employing first-principles computations. A theoretical study of target responses of the metal-halide CsPbI3 is presented with a plane wave ultra-soft pseudopotential approach as personified in the CASTP code. The computed results show that the band gap of CsPbI3-Pb1-xMgxSe can be changed from '1.809eV' to '1.75eV' when the concentration range (x = 0 to 0.25) is changed. A valuable band gap of '0.48eV' and '1.28eV' of doped CsPbI3-Pb1-xMgxSe can be achieved under concentrations changed from (x = 0.25 to '0.75eV') and as shown in direct (Γ - Γ) nature and become optically active. The density of states shows that Cs-6p, I-4p, and Pb-6p states contribute to the valence band maximum, whereas the main involvement conduction band minimum by Mg-5p and Cs-6p states in the CsPbI3-Pb1-xMgxSe system. Elastic properties designate the flexibility and softness of target materials. The computed elastic parameters further indicate that this hetero-structure material is stable under the doping concentration condition. Replacing the Pb2+ site with Mg2+ has red-shifted the maximum absorption edges and changed the optical characteristics to be anisotropic. Their ability of these two materials with their Mg2+ based mixed halide perovskite nature for optoelectronic applications.
期刊介绍:
Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work.
Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas:
-Magnetism
-Materials physics
-Nanostructures and nanomaterials
-Optics and optical materials
-Quantum materials
-Semiconductors
-Strongly correlated systems
-Superconductivity
-Surfaces and interfaces