Estudo teórico das propriedades eletrônicas e estruturais das heteroestruturas laterais 2D TMDC-TMDC via DFT

Abstract

The study of new applications of materials for the construction of electronic devices is important for technological advancement. A junction between materials is expected to cause changes in electronic properties compared to the properties of those materials used. Therefore, understanding how properties after joining materials is important for the creation of increasingly smaller and better devices. In this work, using calculations of the first principles, implemented with DFT formalism, investigated how structural and electronic properties of lateral heterostructures (HSL) formed by the joining of plans based on transition metal dichhalcogenides (TMDC). Specifically, build a channel semiconductor between metallic planes, joining laterally the TMDC planes with the following resources: semiconductors and metals with a zigzag interface, following the following order: metal-semiconductor-metal. As the result was seen as all HSL presents metallic resources and that there is an accumulation of electrons on the metallic channels formed by the NBX2 plans while the semiconductor channels formed by the MoX2 plans have a positive net charge. In addition, Schottky rectifying barriers appear in all heterojunctions.