MoSi2N4/WO2 van der Waals heterostructure: Theoretical prediction of an effective strategy to boost MoSi2N4′s nanoelectronic and optoelectronic applications.

Enhanced optical absorption, generated charge separation and improved carrier mobility suggest that construction of MoSi 2 N 4 /WO 2 vdWH is a good strategy to boost 2D MoSi 2 N 4 ′s nanoelectronic and optoelectronic applications. [Display omitted] • MoSi 2 N 4 /WO 2 vdWH not only is built on primitive cells and but also exhibits small lattice mismatch. • MoSi 2 N 4 /WO 2 vdWH represents a typical type-II band alignment. • In particular, type-II band alignment is rather solid. • MoSi 2 N 4 /WO 2 vdWH can display enhanced absorption abilities. • MoSi 2 N 4 /WO 2 vdWH also can exhibit high electron mobility of 2370 cm2 V−1 s−1. Recently, MoSi 2 N 4 layer, a new species of two-dimensional (2D) materials, has attracted considerable attention. Nanoelectronic and optoelectronic applications are two of the most promising applications of 2D materials. Herein, via density functional theory (DFT) calculations, we proposed a MoSi 2 N 4 /WO 2 van der Waals heterostructure (vdWH) to boost 2D MoSi 2 N 4 ′s nanoelectronic and optoelectronic applications. Primary results are listed below. (a) The MoSi 2 N 4 /WO 2 vdWH has a good dynamical stability, and its formation is an exothermic process. (b) Interestingly, MoSi 2 N 4 /WO 2 vdWH displays a typical type-II band alignment, which is beneficial for the separation of photogenerated electron-hole pairs, but it was missed in MoSi 2 N 4 layer. (c) In particular, its type-II band alignment is independent of its stacking model. (d) In contrast with the electron mobility of 1330 cm2 V−1 s−1 of MoSi 2 N 4 layer, the value of MoSi 2 N 4 /WO 2 vdWH can reach up to 2370 cm2 V−1 s−1. (e) In addition, we also observed that, compared with MoSi 2 N 4 layer, MoSi 2 N 4 /WO 2 vdWH can display enhanced absorption abilities for both visible and ultraviolet lights. These findings manifest that construction of MoSi 2 N 4 /WO 2 vdWH is an effective method to improve MoSi 2 N 4 layer's nanoelectronic and optoelectronic applications. [ABSTRACT FROM AUTHOR]