Strain and electric field induced electronic property modifications in two-dimensional Janus SZrAZ2 (A = Si, Ge; Z = P, As) monolayers.

Abstract

Recently, significant attention has been directed towards two-dimensional Janus materials owing to their unique structure and novel properties. In this work, we have introduced novel two-dimensional Janus monolayers, SZrAZ2 (A = Si, Ge; Z = P, As), through first principles. Our primary focus was the investigation of the controllable electronic properties exhibited by the Janus SZrAZ2 structures under the influence of strain and an external electric field. Our research findings indicate the dynamic and thermodynamic stability of Janus SZrAZ2 (A = Si, Ge; Z = P, As) monolayers. In the equilibrium state, these monolayers exhibit properties of an indirect band gap semiconductor. When subjected to biaxial strain and an external electric field, we observed that the dependency of SZrSiAs2 and SZrGeAs2 monolayers on an external electric field is very weak. Their electronic properties can only be modulated by applying biaxial strain. For SZrSiP2 and SZrGeP2 monolayers, their electronic properties can be modulated under biaxial strain and an external electric field, resulting in a transition from semiconducting to metallic behavior. Finally, we calculated the carrier mobility of these four structures and observed that the SZrGeAs2 monolayer exhibits a hole mobility of up to 597.52 cm2 s-1 V-1 in the x-direction, whereas the SZrSiP2 monolayer demonstrates an electron mobility of up to 479.30 cm2 s-1 V-1 in the y-direction. In the x-direction, the electron mobility of SZrSiAs2 and SZrGeP2 monolayers was measured to be 189.88 and 528.44 cm2 s-1 V-1, respectively. These values are greater than or equivalent to that of experimentally synthesized MoS2 (∼200 cm2 s-1 V-1). Our research lays the foundation for utilizing two-dimensional Janus materials in electronic devices.