{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Xia Y"],"funding":["Fundamental Research Funds for the Central Universities","Jinan University","National Natural Science Foundation of China","Natural Science Foundation of Guangdong Province"],"pagination":["26407-26413"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9055386"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["10(44)"],"pubmed_abstract":["We theoretically investigated the structural and electronic properties of the all-inorganic perovskite CsSn<sub>1-<i>x</i></sub> Pb <sub><i>x</i></sub> Br<sub>3</sub>, compared with the mixed perovskite compound MA <sub><i>y</i></sub> Cs<sub>1-<i>y</i></sub> Sn<sub>1-<i>x</i></sub> Pb <sub><i>x</i></sub> Br<sub>3</sub>, based on first-principle calculations. It has been demonstrated that Pb and Sn atoms are inclined to occupy the lattice sites uniformly in the all-inorganic perovskite, and this is distinguished from the most stable configurations observed in the mixed Cs-MA system. It is interesting that small Sn atoms prefer to stay close to the large MA<sup>+</sup> cations, leading to smaller local structural distortion. Through spin-orbital coupling calculations, we found non-linear bow"],"journal":["RSC advances"],"pubmed_title":["Unexpected bowing band evolution in an all-inorganic CsSn<sub>1-<i>x</i></sub> Pb <sub><i>x</i></sub> Br<sub>3</sub> perovskite."],"pmcid":["PMC9055386"],"funding_grant_id":["61674070","21973034","21618313","61934004","11804117","2019B151502049"],"pubmed_authors":["Xia Y","Xie W","Liang H","Zhao YJ","Gao Y","Liu P","Chen Y","Shi T","Wang X","Xu X","Luo T"],"additional_accession":[]},"is_claimable":false,"name":"Unexpected bowing band evolution in an all-inorganic CsSn<sub>1-<i>x</i></sub> Pb <sub><i>x</i></sub> Br<sub>3</sub> perovskite.","description":"We theoretically investigated the structural and electronic properties of the all-inorganic perovskite CsSn<sub>1-<i>x</i></sub> Pb <sub><i>x</i></sub> Br<sub>3</sub>, compared with the mixed perovskite compound MA <sub><i>y</i></sub> Cs<sub>1-<i>y</i></sub> Sn<sub>1-<i>x</i></sub> Pb <sub><i>x</i></sub> Br<sub>3</sub>, based on first-principle calculations. It has been demonstrated that Pb and Sn atoms are inclined to occupy the lattice sites uniformly in the all-inorganic perovskite, and this is distinguished from the most stable configurations observed in the mixed Cs-MA system. It is interesting that small Sn atoms prefer to stay close to the large MA<sup>+</sup> cations, leading to smaller local structural distortion. Through spin-orbital coupling calculations, we found non-linear bow","dates":{"release":"2020-01-01T00:00:00Z","publication":"2020 Jul","modification":"2025-06-01T01:27:48.857Z","creation":"2024-11-14T00:41:58.395Z"},"accession":"S-EPMC9055386","cross_references":{"pubmed":["35519736"],"doi":["10.1039/d0ra03709e"]}}