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First-principles simulation of monolayer hydrogen passivated Bi2O2S2–metal interfaces

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Abstract

Monolayer (ML) MoS2 is one of the most extensively studied two-dimensional (2D) semiconductors. However, it suffers from low carrier mobility and pervasive Schottky contact with metal electrodes. 2D semiconductor Bi2O2S, a sulfur analogue of 2D Bi2O2Se, has been prepared recently. ML fully hydrogen-passivated Bi2O2S2 (Bi2O2S2H2) posseses a comparable band gap (1.92 eV) with ML MoS2 (1.8 eV), but probably has a better device performance than ML MoS2. Based on the density functional theory, the electron and hole mobilities of ML Bi2O2S2H2 at 300 K are calculated to be 16 447–26 699 and 264–968 cm2 V−1 s−1, respectively. Then we firstly characterize the contact properties of ML half hydrogen-passivated Bi2O2S2 (Bi2O2S2H) with four bulk metal electrodes (Ti, Sc, Pd, and Pt) based on ab initio quantum transport simulation. In the lateral direction, a p-type Schottky contact is found in Pd and Pt electrodes, and the corresponding hole Schottky barrier heights (SBHs) are 0.54 and 0.99 eV, respectively. Remarkably, a coveted n-type Ohmic contact appears in Sc and Ti electrodes. Finally, the current on–off ratio of the ML hydrogen-passivated Bi2O2S2 field effect transistor with a Ti electrode reaches 105. Hence, the good intrinsic properties, contact properties, and large switching ability put ML hydrogen-passivated Bi2O2S2 in the rank of potential channel candidates for post-silicon era field effect transistors.

Graphical abstract: First-principles simulation of monolayer hydrogen passivated Bi2O2S2–metal interfaces

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Supplementary files

Article information


Submitted
06 Jan 2020
Accepted
12 Mar 2020
First published
12 Mar 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

First-principles simulation of monolayer hydrogen passivated Bi2O2S2–metal interfaces

L. Xu, S. Liu, H. Zhang, X. Zhang, J. Li, J. Yan, B. Shi, J. Yang, C. Yang, L. Xu, X. Sun and J. Lu, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP00058B

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