Magnetic and optical properties of (Mn, Tc) co-doped HfS2 monolayer: A first-principles study

IF 4.6 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering: B Pub Date : 2025-09-26 DOI:10.1016/j.mseb.2025.118815

Wencheng Ma , Dongfang Deng , Pengtao Wang , Long Lin , Dongbin Wang

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Abstract

In this paper, the influence of co-doping of two transition metals (Mn, Tc) on the magnetic and optical properties of HfS₂ was investigated through first-principles calculations. The magnetic properties of the (Mn, Tc) co-doped HfS₂ system are attributed to a hybridization between Mn: 3d, Tc: 4d, and the adjacent S: 3p orbitals. Furthermore, ferromagnetism stability increases significantly under tensile strain, but decreases under compressive strain until it switches to a ferrimagnetic state. In addition, tensile strain increases the Curie temperature, while compressive strain decreases the Curie temperature. Subsequently, we examine the optical properties and find that the infrared absorption coefficient and reflectivity are enhanced under doping and biaxial compression strain conditions. In conclusion, (Mn, Tc) co-doped HfS₂ dilute magnetic semiconductor is expected to be a key material in the next generation of Spintronic devices and optoelectronic devices.

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（Mn, Tc）共掺杂HfS2单层的磁性和光学性质：第一性原理研究

本文通过第一性原理计算研究了两种过渡金属（Mn, Tc）共掺杂对HfS2磁性和光学性质的影响。（Mn, Tc）共掺杂的HfS2体系的磁性能归因于Mn: 3d， Tc: 4d和相邻的S: 3p轨道之间的杂化。此外，铁磁稳定性在拉伸应变下显著增加，但在压缩应变下下降，直到切换到铁磁状态。拉伸应变使居里温度升高，压缩应变使居里温度降低。随后，我们测试了光学性质，发现在掺杂和双轴压缩应变条件下，红外吸收系数和反射率都得到了增强。综上所述，（Mn, Tc）共掺杂的HfS2稀磁半导体有望成为下一代自旋电子器件和光电子器件的关键材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Materials Science and Engineering: B 工程技术-材料科学：综合

CiteScore

5.60

自引率

2.80%

发文量

481

审稿时长

3.5 months

期刊介绍： The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.