Structural, electronic and magnetic properties of pure and Fe-doped ZnSe: first-principles investigation

IF 1.9 4区 物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Pramana Pub Date : 2024-06-07 DOI:10.1007/s12043-024-02752-z
Vusala Nabi Jafarova
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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.

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纯 ZnSe 和掺 Fe ZnSe 的结构、电子和磁特性:第一原理研究
理论研究了纯 ZnSe 和有缺陷 ZnSe 锆石体系的物理性质。根据第一原理研究,ZnSe 的宽带隙为 2.7 eV,是一种非磁性直接带隙半导体。此外,还研究了铁掺杂 ZnSe 系统的铁磁态和反铁磁态。研究表明,加入铁和存在单个 Zn 空位缺陷会导致 ZnSe 磁化。总能量计算表明,当锌被铁取代时,铁磁态是有利的。铁掺杂的 ZnSe 晶胞化合物中的铁磁排列使其处于高自旋和半金属态。如果 ZnSe 系统中存在 Zn 间隙和 Se 空位缺陷,则不会导致磁化。通过非线性计算估算了掺铁 ZnSe 系统的缺陷形成能量和居里温度。
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来源期刊
Pramana
Pramana 物理-物理:综合
CiteScore
3.60
自引率
7.10%
发文量
206
审稿时长
3 months
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.
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