Supplement Number 1
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posted on 2025-04-28, 04:03 authored by Xianghong Niu, Wenchao Shan, Zifan Niu, Xinxin Wang, Xiuyun Zhang, Anqi ShiComputational methods; band structures and work functions of semimetals; geometry and electronic structure of MoSi2N4, structural and electronic properties of MSi2N4 and Bi/MSi2N4; projected band structures and effective electrostatic potential profiles of semimetal/MSi2N4 vdWs contacts, density of states of Bi/Fe@CrSi2N4, Bi/Fe@MoSi2N4, and Bi/Fe@WSi2N4, projected band structure of semimetal/MSi2N4-doped metal-semiconductor contacts, projected band structures and effective electrostatic potential profiles of Bi/ Fe@MSi2N4 and Sb/ Fe@MSi2N4.
