Mixed-dimensional 2D/3D heterojunctions between MoS2 and Si(100)

文献信息

发布日期 2018-10-01

DOI 10.1039/C8CP05201H

影响因子 3.676

作者

Hyunsoo Choi, Kyung-Ah Min, Janghwan Cha, Suklyun Hong

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摘要

For utilization of two-dimensional (2D) materials as electronic devices, their mixed-dimensional heterostructures with three-dimensional (3D) materials are receiving much attention. In this study, we have investigated the atomic and electronic structures of the 2D/3D heterojunction between MoS2 and Si(100) using density functional theory calculations; especially, we focus on the contact behavior dependence on the interfacial structures of heterojunctions by considering two types of surface termination of Si(100) surfaces. Calculations show that MoS2 and clean Si(100) form an almost n-type ohmic contact with a very small Schottky barrier height (SBH) due to strong covalent bonds between them, and that the contact between MoS2 and H-covered Si(100) makes a p–n heterojunction with weak van der Waals interactions. Such a difference in contact behaviors can be explained by different electric dipole formation at the heterojunction interfaces. Overall, it is concluded that contact properties can be varied depending on the interfacial structures of 2D(MoS2)/3D(Si) semiconductor heterojunctions.

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来源期刊

Physical Chemistry Chemical Physics

CiteScore: 5.5

自引率: 10.3%

年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.