Strain Modulated Electronic and Optical Properties of Laterally Stitched MoSi2N4/XSi2N4 (X=W, Ti) 2D Heterostructures

TL;DR

This study uses first-principles calculations to explore how biaxial strain affects the electronic and optical properties of MoSi2N4/XSi2N4 heterostructures, revealing tunable bandgaps and optical spectra for potential nano-optoelectronic applications.

Contribution

It demonstrates strain-induced modifications in electronic and optical properties of lateral MoSi2N4/XSi2N4 heterostructures, including a transition from indirect to direct bandgap in MWLH.

Findings

MWLH is a semiconductor with a 2.35 eV indirect bandgap.

MTLH exhibits metallic behavior.

Biaxial strain can induce an indirect-to-direct bandgap transition.

Abstract

We used first-principles calculations to investigate the laterally stitched monolayered MoSi2N4/XSi2N4 (X=W, Ti) 2D heterostructures. The structural stability of such heterostructures is confirmed by the phonon spectra exhibiting no negative frequencies. From the electronic band structures, the MoSi2N4/WSi2N4-lateral heterostructure (MWLH) shows semiconducting nature with an indirect bandgap of 2.35 eV, while the MoSi2N4/TiSi2N4-lateral heterostructure (MTLH) revealed metallic behavior. Moreover, the effect of biaxial strain on the electronic and optical properties of MWLH is studied, which indicated substantial modifications in their electronic and optical spectra. In particular, an indirect to direct bandgap semiconducting transition can be achieved in MWLH via compressive strain. Besides, the absorbance, transmittance and reflectance spectra can effectively be tuned by means of biaxial strain. Our findings provide insights into the strain engineering of electronic and optical features, which could pave the way for future nano- and optoelectronic applications.