Investigation of Electronic Properties and Interlayer Current Characteristics of Janus two-dimensional MoSi2PmAsn and MoSi2AsmSbn

Abstract

In this work, the structural and electronic properties of Janus two-dimensional MoSi2PmAsn and MoSi2AsmSbn have been studied using density functional theory. Their stability is confirmed using phonon dispersion. The band structure of these materials shows that except MoSi2As3Sb, the rest of the materials are semiconductors. In the following, the projected density of states is studied and the contribution of orbitals to the conduction and valence band has been explored, where both the valence and conduction bands edges are dominated by the d-orbital of Mo atoms. The electrostatic potential distribution, the charge analysis, and surface work function difference confirm that there is an internal vertical electric field in these structures. In order to adjust the electrical properties of these structures, in-plane biaxial strain is applied. The bandgaps exhibit a maximum at a small compressive or tensile strain. Then the bandgaps decrease at large compressive and tensile strains and semiconductor to metal transition occurs at specific strains. Finally, the interlayer transport in these materials is investigated and the interlayer current is obtained. The results show that the interlayer transport and vertical current depend on the configuration of the group V atoms and the X3Y structure exhibits the largest current. The results and the asymmetry caused by the internal field in positive and negative current values, prove that these materials are promising candidates for application in nanoelectronic devices, especially rectifiers.

Keywords

• two-dimensional materials
• janus materials
• in-plane biaxial strain
• interlayer current
• density functional theory