High throughput screening of Ohmic contacts in 2D metal–semiconductor van der Waals heterojunctions
Fathima IS, Raihan Ahammed, Abir De Sarkar
Abstract
, without forming the actual vdWH). Hexagonal monolayers with minimal lattice mismatch were selected to form vdWHs, ensuring stable interfaces while preserving electronic properties. HSE06-based DFT calculations confirm both the retention and type (p or n) of Ohmic contact. The electrostatic potential difference at the interface, interfacial charge transfer, and interfacial dipole moment are identified as critical factors in determining the contact type (n-type or p-type) and the corresponding Schottky barrier height. These findings provide valuable insights for selecting 2D materials to achieve Ohmic contacts in nanodevices, enabling the development of more efficient and reliable electronic components.