Tunable electronic properties and band alignments of MoSi$_2$N$_4$/GaN and MoSi$_2$N$_4$/ZnO van der Waals heterostructures

Jin Quan Ng; Qingyun Wu; L. K. Ang; Yee Sin Ang

doi:10.1063/5.0083736

paper

Tunable electronic properties and band alignments of MoSi $_{2}$ N $_{4}$ /GaN and MoSi $_{2}$ N $_{4}$ /ZnO van der Waals heterostructures

arXiv:2112.14526 · doi:10.1063/5.0083736

Abstract

Van de Waals heterostructures (VDWH) is an emerging strategy to engineer the electronic properties of two-dimensional (2D) material systems. Motivated by the recent discovery of MoSi $_{2}$ N $_{4}$ - a synthetic septuple-layered 2D semiconductor with exceptional mechanical and electronic properties, we investigate the synergy of \ce{MoSi2N4} with wide band gap (WBG) 2D monolayers of GaN and ZnO using first-principle calculations. We find that MoSi $_{2}$ N $_{4}$ /GaN is a direct band gap Type-I VDWH while MoSi $_{2}$ N $_{4}$ /ZnO is an indirect band gap Type-II VDWH. Intriguingly, by applying an electric field or mechanical strain along the out-of-plane direction, the band structures of MoSi $_{2}$ N $_{4}$ /GaN and MoSi $_{2}$ N $_{4}$ /ZnO can be substantially modified, exhibiting rich transitional behaviors, such as the Type-I-to-Type-II band alignment and the direct-to-indirect band gap transitions. These findings reveal the potentials of MoSi $_{2}$ N $_{4}$ -based WBG VDWH as a tunable hybrid materials with enormous design flexibility in ultracompact optoelectronic applications.

8 pages, 4 figures

Tunable electronic properties and band alignments of MoSi $_{2}$ N $_{4}$ /GaN and MoSi $_{2}$ N $_{4}$ /ZnO van der Waals heterostructures

Abstract

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Tunable electronic properties and band alignments of MoSi2​N4​/GaN and MoSi2​N4​/ZnO van der Waals heterostructures

Abstract

References in corpus (6)

Cited by in corpus (3)

Tunable electronic properties and band alignments of MoSi $_{2}$ N $_{4}$ /GaN and MoSi $_{2}$ N $_{4}$ /ZnO van der Waals heterostructures