An Atomically Resolved Schottky Barrier Height Approach for Bridging the Gap between Theory and Experiment at Metal–Semiconductor Heterojunctions

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An Atomically Resolved Schottky Barrier Height Approach for Bridging the Gap between Theory and Experiment at Metal–Semiconductor Heterojunctions
Title:
An Atomically Resolved Schottky Barrier Height Approach for Bridging the Gap between Theory and Experiment at Metal–Semiconductor Heterojunctions
Journal Title:
ACS Applied Materials & Interfaces
Keywords:
Publication Date:
22 April 2024
Citation:
Sorkin, V., Zhou, H., Yu, Z. G., Ang, K.-W., & Zhang, Y.-W. (2024). An Atomically Resolved Schottky Barrier Height Approach for Bridging the Gap between Theory and Experiment at Metal–Semiconductor Heterojunctions. ACS Applied Materials & Interfaces, 16(17), 22166–22176. https://doi.org/10.1021/acsami.4c02294
Abstract:
We propose an atomically resolved approach to capture the spatial variations of Schottky barrier height (SBH) at metal-semiconductor heterojunctions. This proposed scheme, based on atom-specific partial density of states (PDOS) calculations, further enables the calculation of the effective SBH that aligns with conductance measurements. We apply this approach to study the variations of SBH at MoS2@Au heterojunctions, in which MoS2 contains conducting and semiconducting grain boundaries (GBs). Our results reveal that there are significant variations in SBH at atoms in the defected heterojunctions. Of particular interest is the fact that the SBH in some areas with extended defects approaches zero, indicating Ohmic contact. One important implication of this finding is that the effective SBH should be intrinsically dependent on the defect density and character. Remarkably, the obtained effective SBH values demonstrate a good agreement with existing experimental measurements. Thus, the present study addresses two long-standing challenges associated with SBH in MoS2-metal heterojunctions: the wide variation in experimentally measured SBH values at MoS2@metal heterojunctions and the large discrepancy between density-functional-theory-predicted and experimentally measured SBH values. Our proposed approach points out a valuable pathway for understanding and manipulating SBHs at metal-semiconductor heterojunctions.
License type:
Publisher Copyright
Funding Info:
This research / project is supported by the National Research Foundation - Competitive Research Programme
Grant Reference no. : NRF-CRP24-2020-0002

This research / project is supported by the A*STAR, SERC - Central Research Fund
Grant Reference no. : N.A
Description:
This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Applied Materials & Interfaces, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acsami.4c02294
ISSN:
1944-8252
1944-8244
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