• Corpus ID: 119180649

Prediction of switchable half semiconductor in d$^{1}$ transition metal dichalcogenide monolayers

@article{Huang2015PredictionOS,
  title={Prediction of switchable half semiconductor in d\$^\{1\}\$ transition metal dichalcogenide monolayers},
  author={Peng-Ru Huang and Yao He and Hridis Kumar Pal and M. Kindermann},
  journal={arXiv: Strongly Correlated Electrons},
  year={2015}
}

• Peng-Ru Huang, Yao He, +1 author M. Kindermann
• Published 5 January 2015
• Physics, Chemistry
• arXiv: Strongly Correlated Electrons

We propose that a half semiconducting state can exist in trigonal-prismatic transition metal dichalcogenide (TMDC) monolayers of d$^{1}$ configuration. In that state both electrons and holes are spin polarized and share the same spin channel. On the basis of hybrid density functional theory, we predict in particular that VS$_2$ monolayers are half semiconductors with a direct band gap. Moreover, we find that the conduction electron spin orientation of VS$_2$ switches under moderate strain. Our predictions thus open up intriguing possibilities for applications of VS$_2$ in spintronics and optoelectronics. Our analysis of trigonal-prismatic group-V MX$_2$ (M=V, Nb, Ta; X=S, Se, Te) monolayers reveals a broad diversity of electronic states that can be understood qualitatively in terms of localization of $d$ electrons.