Electronic and magnetic properties of semihydrogenated, fully hydrogenated monolayer and bilayer MoN2 sheets*

Project supported by the National Natural Science Foundation of China (Grant Nos. 11747168, 11604246, and 11704007), the Natural Science Foundation of Guizhou Provincial Education Department, China (Grant Nos. KY[2015]384, KY[2015]446, and KY[2017]053), the Natural Science Foundation of Guizhou Provincial Science and Technology Agency (Grant Nos. LH[2015]7232 and LH[2015]7228), and the Science Research Foundation of Tongren University, China (Grant No. trxyDH1529).

She Yan-Chao1, Wei Zhao2, Luo Kai-Wu1, Li Yong1, Zhang Yun2, †, Zhang Wei-Xi1, ‡
       

(color online) Calculated results of MoN2–H and H–MoN2–H. (a) Three magnetic coupling states. ((b) and (c)) Calculated energy bands of the stable structures for the MoN2–H and H–MoN2–H. EF is shown by dashed lines.