First-principles examination of two-dimensional Janus quintuple-layer atomic structures XCrSiN (X = S, Se, and Te)

In this work, we propose novel two-dimensional Janus XCrSiN 2 (X = S, Se, and Te) single-layers and comprehensively investigate their crystal structure, electronic properties, and carrier mobility by using a first-principles method. These configurations are the combination of the CrSi 2 N 4 material and a transition metal dichalcogenide. The X-Cr-SiN 2 single-layers are constructed by replacing the N-Si-N atomic layer on one side with chalcogen atoms (S, Se, or Te). The structural characteristics, mechanical or thermal stabilities, and electronic properties are investigated adequately. All three examined configurations are energetically stable and are all small-bandgap semiconductors (