Structural and electronic properties of a novel two-dimensional Janus Pd4S3Se3 monolayer controllable by electric field and strain engineering

Abstract

In this work, we investigate the structural and electronic properties of a newly-discovered two-dimensional Janus Pd₄S₃Se₃ monolayer, as well as its controllable structural and electronic properties under an electric field and strain engineering using first-principles calculations. We find that the Janus Pd₄S₃Se₃ monolayer is structurally anisotropic, energetically favorable and dynamically stable. The Janus Pd₄S₃Se₃ monolayer is an indirect band gap semiconductor with the band gap of 0.26/1.26 eV given by the PBE/HSE06 method. Furthermore, the electronic properties of the Janus Pd₄S₃Se₃ monolayer can be tuned by applying an electric field and strain engineering. The electric field gives rise to a transition from indirect to direct band gap and semiconductor to metal, whereas strain engineering only leads to the semiconductor to metal transition. Our finding reveals that the important materials properties of the Janus Pd₄S₃Se₃ monolayer would have wide applications in new functional devices.