Regensburg 2019 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 48: Two-dimensional Materials IV (joint session HL/CPP)

HL 48.6: Talk

Friday, April 5, 2019, 10:45–11:00, H36

Controlling band alignment at heterointerfaces using atomically thin Janus structures with built-in dipoles — •Simone Manti — Technical University of Denmark, Kongens Lyngby, Denmark

Recently Janus MoSSe monolayers have been synthesized by replacing S by Se on one side of MoS2. This material is an example of an atomically thin Janus structure, in which the inversion symmetry in the plane is broken leading to a finite out of plane dipole moment. Here we demonstrate that by inserting a MoSSe layer between two semiconductors, or between a semiconductor and a metal, it is possible to control the band alignment, or Schottky barrier, at the interface in a highly predictable manner. Using high-throughput density functional theory (DFT) calculations we screen for new, stable 2D Janus structures. This leads to a library of potentially synthesizable 2D materials with out-of-plane dipoles of varying strength corresponding to potential shifts between 0 and 2 eV. Our work opens new directions for rational design of band alignment at heterointerfaces.