{"title":"Structural, electronic and magnetic properties of pure and Fe-doped ZnSe: first-principles investigation","authors":"Vusala Nabi Jafarova","doi":"10.1007/s12043-024-02752-z","DOIUrl":null,"url":null,"abstract":"<div><p>The physical properties of pure and defected ZnSe wurtzite systems were theoretically investigated. From the first-principle study, the wide band gap is 2.7 eV and ZnSe is a non-magnetic direct band-gap semiconductor. The ferromagnetic and antiferromagnetic states are also studied for Fe-doped ZnSe systems. Investigations show that adding iron and the presence of a single Zn vacancy defect leads to the magnetisation of ZnSe. The total energy calculations show that a ferromagnetic state is favourable when Zn is replaced with Fe. The ferromagnetic alignment in the Fe-doped ZnSe wurtzite compound allows it to be in high-spin and half-metallic states. In cases of Zn interstitial and Se vacancy defect in the ZnSe system does not lead to magnetisation. Defect formation energies and Curie temperature of Fe-doped ZnSe systems are estimated from <i>ab-initio</i> calculations.</p></div>","PeriodicalId":743,"journal":{"name":"Pramana","volume":"98 3","pages":""},"PeriodicalIF":1.9000,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Pramana","FirstCategoryId":"4","ListUrlMain":"https://link.springer.com/article/10.1007/s12043-024-02752-z","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The physical properties of pure and defected ZnSe wurtzite systems were theoretically investigated. From the first-principle study, the wide band gap is 2.7 eV and ZnSe is a non-magnetic direct band-gap semiconductor. The ferromagnetic and antiferromagnetic states are also studied for Fe-doped ZnSe systems. Investigations show that adding iron and the presence of a single Zn vacancy defect leads to the magnetisation of ZnSe. The total energy calculations show that a ferromagnetic state is favourable when Zn is replaced with Fe. The ferromagnetic alignment in the Fe-doped ZnSe wurtzite compound allows it to be in high-spin and half-metallic states. In cases of Zn interstitial and Se vacancy defect in the ZnSe system does not lead to magnetisation. Defect formation energies and Curie temperature of Fe-doped ZnSe systems are estimated from ab-initio calculations.
期刊介绍:
Pramana - Journal of Physics is a monthly research journal in English published by the Indian Academy of Sciences in collaboration with Indian National Science Academy and Indian Physics Association. The journal publishes refereed papers covering current research in Physics, both original contributions - research papers, brief reports or rapid communications - and invited reviews. Pramana also publishes special issues devoted to advances in specific areas of Physics and proceedings of select high quality conferences.