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Effect of sulfur defects on the photoelectric and magnetic properties of metal-doped CrS2: first-principles study

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Abstract

On the basis of first principles, the effect of sulfur (S) defects on the photoelectric and magnetic properties of transition metal, alkali metal, and rare earth element doped CrS2 systems is studied. The modification of certain atoms reduces the formation energy of the CrS2 system under S vacancy defects (VS), resulting in a more stable defect structure. Studies of the electronic structure of monolayer CrS2 reveal that it possesses magnetic metal properties. By substituting Cr atoms, the transition metal (TM) is incorporated into the system, and magnetic modulation is achieved. Magnetic semi-metallic properties are exhibited by both the VS-deficient system and the mixed system of VS-deficient monolayer CrS2 doped with Mn, V, and Fe atoms, respectively. The bandgap is effectively opened for the Ni-doped VS hybrid system, and the system exhibits magnetic semiconductor properties. The optical properties demonstrate that the optical response range of La-doped materials has been significantly expanded and can be employed effectively in both the infrared and visible spectra. In varying degrees, the dopant atoms enhanced the optical properties of the VS system in the infrared light spectrum. The aforementioned findings open up new avenues for the design and experimental investigation of this material, in particular, optoelectronic materials and spin devices.

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Data availability

The data that support the findings of this study are available from the corresponding author upon reasonable request.

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Funding

The authors acknowledge National Natural Science Foundation of China (Approval No: 11102118) and Liaoning Province “Millions of Talents Project” Fund (Approval No: 100010131).

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  1. School of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang, 110870, China

    Huaidong Liu, Lu Yang, Xingbin Wei, Shihang Sun & Yanshen Zhao

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  1. Huaidong Liu
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Contributions

All authors contributed to the conceptualization and design of the study. Huaidong Liu organized the data and graphs, created a framework, and organized the paper. Xingbin Wei searched for relevant research materials, Yanshen Zhao performed the data analysis, Shihang Sun outlined the blueprint for the research direction, and Lu Yang provided research guidance and assistance.

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Correspondence to Lu Yang.

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Liu, H., Yang, L., Wei, X. et al. Effect of sulfur defects on the photoelectric and magnetic properties of metal-doped CrS2: first-principles study. Struct Chem 35, 923–941 (2024). https://doi.org/10.1007/s11224-023-02241-w

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