Interface Schottky barrier in Hf2NT2/MSSe (T = F, O, OH; M = Mo, W) heterostructures

Abstract

The Schottky barrier height (SBH) is a critical parameter that determines the carrier transfer at metal/semiconductor interfaces. In this work, the interfacial properties of Hf₂NT₂/MSSe (T = F, O, OH; M = Mo, W) heterostructures are systematically investigated using first-principles calculations. It is found that, for MoSSe and WSSe, the use of S or Se atomic layers in contact with Hf₂NT₂ can give significantly different SBHs. In addition, SB-free contact for electron injection can be realized for F–S interfaces in Hf₂NF₂/MoSSe and Hf₂NF₂/WSSe heterostructures. Furthermore, the SBHs of the heterostructures can be tuned by applying compressive strain and p-type ohmic contact can be obtained for O–Se interfaces in Hf₂NO₂/MoSSe and Hf₂NO₂/WSSe heterostructures. This work proposes a feasible strategy to regulate the SBHs of interfaces.