Single Layer MoS2 Band Structure and Transport

Mehdi Salmani-Jelodar, Network for Computational Nanotechnology, Purdue University
Yaohua Tan, Network for Computational Nanotechnology, Purdue University
Gerhard Klimeck, Network for Computational Nanotechnology, Purdue University

Abstract

Introduction: Ultrathin two dimensional materials have significant potential for application in nano-electronic devices. Graphene is a popular two-dimensional material due to its intrinsic high mobility. However, Graphene does not have any band gap, which makes it hard to be used for field effect transistors (FET)[1]. On the other hand, monolayer Molybdenum Disulfide (MoS2) is a thin two dimensional material with large intrinsic band gap. These characteristics and recent successful fabrication of transistors [1] make it a promising candidate for future device applications. In this paper, the band structure of monolayer MoS2 is calculated by density functional theory (DFT) using the abinit [2] package with the local density approximation (LDA) and GW approximation. The newly computed GW band structure and effective masses are different from previously reported LDA results in the literature. Using the new band structure we simulate a short gate length field FET and report initial results.

Discipline(s)

Nanoscience and Nanotechnology