Janus VXY monolayers with tunable large Berry curvature

Wenrong Liu, Xinyang Li, Changwen Zhang, and Shishen Yan

School of Physics and Technology, Spintronics Institute, University of Jinan, Jinan 250022, China

Wenrong Liu and Xinyang Li contributed equally to this work.

Correspondence to: Chang-Wen Zhang, ss_zhangchw@ujn.edu.cn

Fig. S1. The phonon band dispersion of VXY.

Fig. S2. Variations of the total energy and structure for VXY at 300 K during AIMD simulations.

Fig. S3. The band of monolayer VXY without (a)and with(b) SOC, red and blue represent spin-up and spin-down.

Fig. S4. Electron localization function (ELF) of Janus VBrSe in (110) plane.

Fig. S5. Variation of Janus VBrSe energy band structures with k-points.

Fig. S6. Variation of Janus VBrSe energy band structures with energy cutoff.

Table S1. Band structure analysis of Janus VBrSe with different k-points and energy cutoff. Eg is the band gap at K point. Er and Kr are the splitting of the energy and wave vector. αr is Rashba parameter.

Fig. S7. Variation of Janus VBrSe energy band structures with Hubbard U values.

Table S2. Band structure analysis of Janus VBrSe with different Hubbard U values.

Table S3. Fitting results from first-principles band structure calculations around the K point.