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arXiv · 1501.01071

Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations

Hongxia Zhong·Zeyuan Ni·Yangyang Wang·Meng Ye·Zhigang Song·Yuanyuan Pan·Ruge Quhe·Jinbo Yang·Li Yang·Junjie Shi·Jing Lu
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Abstract

Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet. We provide a comprehensive ab initio study of the interfacial properties of a series of monolayer (ML) and bilayer (BL) MoS2-metal contacts (metal = Sc, Ti, Ag, Pt, Ni, and Au). A comparison between the calculated and observed Schottky barrier heights (SBHs) suggests that many-electron effects are strongly suppressed in channel 2D MoS2 due to a charge transfer. The extensively adopted energy band calculation scheme fails to reproduce the observed SBHs in 2D MoS2-Sc interface. By contrast, an ab initio quantum transport device simulation better reproduces the observed SBH in the two types of contacts and highlights the importance of a higher level theoretical approach beyond the energy band calculation in the interface study. BL MoS2-metal contacts have a reduced SBH than ML MoS2-metal contacts due to the interlayer coupling and thus have a higher electron injection efficiency.

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Hongxia Zhong, Zeyuan Ni, Yangyang Wang, Meng Ye, Zhigang Song, Yuanyuan Pan, Ruge Quhe, Jinbo Yang, Li Yang, Junjie Shi, Jing Lu. 2015-07-01. Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations. https://arxiv.org/abs/1501.01071

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