Density Functional Theory Study of Engineering TiS2Work Function through Intrinsic Defects and Surface Oxidation for Field-Effect Transistors

Y.-H. Teh; S.-H. Hung; C.-H. Chen; A. Huang; J.-F. Wang; C.-P. Chuu; H.-T. Jeng

doi:10.1021/acsanm.5c03229

期刊文章

Density Functional Theory Study of Engineering TiS2Work Function through Intrinsic Defects and Surface Oxidation for Field-Effect Transistors

Y.-H. Teh, S.-H. Hung, C.-H. Chen, A. Huang, J.-F. Wang, C.-P. Chuu 和 H.-T. Jeng

ACS Applied Nano Materials, 卷.8(41), 頁碼.19840-19851

2025

DOI: https://doi.org/10.1021/acsanm.5c03229

Web of Science ID: WOS:001591415900001

摘要

2D materials

first-principles

semiconductor

TiS<sub>2</sub>

work function

Aluminum oxide

Defect density

Density functional theory

Field effect transistors

Field emission

Semiconductor materials

Substrates

Surface defects

Titanium oxides

Van der Waals forces

2d material

American Chemical Society

Density functional theory studies

Field-effect transistor

First principles

High work function

Interstitials

Intrinsic defects

Intrinsic surfaces

Surface oxidations

Work function

TiS2is a van der Waals-layered semiconductor while being highly susceptible to interstitial Ti (Tii) defects, rendering a high electrical conductivity. Understanding the influence of Tiiconcentration, surface defects, and thickness dependence on its work function is essential for designing TiS2-based electrodes in field-effect transistor-related applications. In this work, density functional theory is used to investigate the defect, thickness, and substrate effects toward TiS2work function. Our results demonstrate that TiS2exhibits a remarkably high work function of 5.75 eV. The high work function is slightly reduced to ∼5.6 eV by Tiidefects and is insensitive to thickness and Tiiconcentration. We further reveal that surface oxidation and chemisorption of Ti-based adparticles are the causes of low measured TiS2work function (4.0–4.5 eV) in experiments. On the other hand, the work function of TiS2can be enhanced up to ∼6.1 eV by aluminum oxide (Al2O3) substrate while slightly lowered by Ti and Al defects. Our work provides valuable guidance toward engineering high-work-function electrodes in the semiconductor industry. © 2025 The Authors. Published by American Chemical Society

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題名: Density Functional Theory Study of Engineering TiS2Work Function through Intrinsic Defects and Surface Oxidation for Field-Effect Transistors
創作者：: Y.-H. Teh - National Tsing Hua University
S.-H. Hung - National Tsing Hua University
C.-H. Chen - National Tsing Hua University
A. Huang - National Tsing Hua University
J.-F. Wang - Taiwan Semiconductor Manufacturing Company (Taiwan)
C.-P. Chuu - Taiwan Semiconductor Manufacturing Company (Taiwan)
H.-T. Jeng - Chung Yuan Christian University
出版者: American Chemical Society; WASHINGTON
總頁數: 12
補助款備註: Academia Sinica National Science and Technology Council (NSTC), Taiwan: AS-iMATE-111-12 NCHC, CINC-NTU, TSRI CQT-NTHU-MOE, Taiwan
This work was supported by the National Science and Technology Council (NSTC), Taiwan. H.-T.J. also acknowledges support from NCHC, CINC-NTU, TSRI, AS-iMATE-111-12, and CQT-NTHU-MOE, Taiwan.
學術資源類型: 期刊文章
出版日期: 2025
出版資訊: ACS Applied Nano Materials, 卷.8(41), 頁碼.19840-19851
語言: 英語

Density Functional Theory Study of Engineering TiS2Work Function through Intrinsic Defects and Surface Oxidation for Field-Effect Transistors

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