Interfacial Schottky barrier modulation in Ti3C2/B2S2 heterostructures by surface functionalization and strain engineering

Abstract

The interfacial resistance between metals and semiconductors critically effects device performance. To gain a deeper understanding of interfacial properties and enhance device functionality, we employ first-principles calculations to explore the effects of surface functionalization and strain engineering on the Ti₃C₂/B₂S₂ heterojunction. Our findings reveal that functionalizing Ti₃C₂ emergs as an effective means of modulating the interfacial coupling strength. Various surface groups (T = O, F, OH) play a pivotal role in regulating the contact type of the heterojunction. Notably, the Ti₃C₂F₂/B₂S₂ and Ti₃C₂O₂/B₂S₂ heterojunctions exhibit p-type Schottky contacts, while the Ti₃C₂(OH)₂/B₂S₂ heterojunction achieves n-type ohmic contacts with an exceptionally high tunneling probability. Furthermore, biaxial strain proves to be a versatile tool for modulating both the contact type and tunneling probability, offering a novel and effective approach to interface engineering. These results not only deepen our understanding of the Ti₃C₂/B₂S₂ heterojunction but also provide valuable insights for developing high-performance electronic devices through strategic interface design.