Constructing the Dirac Electronic Behavior Database of Under-Stress Transition Metal Dichalcogenides for Broad Applications

Xiao Wu; Mingzi Sun; Haitao Yu; Zhiguo Xing; Jiahao Kou; Shipeng Liang; Zhong Lin Wang; Bolong Huang

doi:10.1002/adma.202416082

Constructing the Dirac Electronic Behavior Database of Under-Stress Transition Metal Dichalcogenides for Broad Applications

Xiao Wu
, Mingzi Sun
, Haitao Yu
, Zhiguo Xing
, Jiahao Kou
, Shipeng Liang
, Zhong Lin Wang^*
, Bolong Huang^*

^*Corresponding author for this work

Department of Chemistry

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

1 Citation (Scopus)

Abstract

Discovering and utilizing the unique optoelectronic properties of transition metal dichalcogenides (TMDCs) is of great significance for developing next-generation electronic devices. In particular, research on Dirac state modulations of TMDCs under external strains is lacking. To fill this research gap, it has established a comprehensive database of 90 types of TMDCs and their response behaviors under external strains have been systematically investigated regarding the presence of Dirac cones and electronic structure evolutions. Among all the conditions, 27.3% of the TMDCs are Dirac materials with three distinct types of Dirac cones, which are mainly attributed to the electron localizations induced by external strains. TMDCs based on tellurides with 1H phase favor the formation of Dirac cones under stresses, leading to metallic-like properties and ultra-fast charge transportation. Correlations among Dirac cones, energy, electronic properties, and lattice structures have been revealed, offering critical references for modulating the properties of well-known TMDCs. More importantly, it has confirmed that the phase transition points are not sufficient for the appearance of Dirac cones. This work provides critical guidance to facilitate the development of TMDCs-based superconducting and optoelectronic devices for broad applications. © 2025 Wiley-VCH GmbH.

Original language	English
Article number	2416082
Journal	Advanced Materials
Volume	37
Issue number	8
Online published	6 Jan 2025
DOIs	https://doi.org/10.1002/adma.202416082
Publication status	Published - 25 Feb 2025

Funding

The authors gratefully acknowledge the support from the National Key R&D Program of China (2021YFA1501101), Research Grant Council of Hong Kong (15304023), National Natural Science Foundation of China/Research Grant Council of Hong Kong Joint Research Scheme (N_PolyU502/21), National Natural Science Foundation of China/Research Grants Council of Hong Kong Collaborative Research Scheme (CRS_PolyU504/22), the funding for Projects of Strategic Importance of The Hong Kong Polytechnic University (Project Code: 1-ZE2V), Shenzhen Fundamental Research Scheme-General Program (JCYJ20220531090807017), and Natural Science Foundation of Guangdong Province (2023A1515012219). The authors also thank the support from Research Centre for Carbon-Strategic Catalysis (RC-CSC), Research Institute for Smart Energy (RISE), and Research Institute for Intelligent Wearable Systems (RI-IWEAR) of the Hong Kong Polytechnic University.

Research Keywords

2D materials
density functional theory
external stress
topological insulator
transition metal dichalcogenides

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title = "Constructing the Dirac Electronic Behavior Database of Under-Stress Transition Metal Dichalcogenides for Broad Applications",

abstract = "Discovering and utilizing the unique optoelectronic properties of transition metal dichalcogenides (TMDCs) is of great significance for developing next-generation electronic devices. In particular, research on Dirac state modulations of TMDCs under external strains is lacking. To fill this research gap, it has established a comprehensive database of 90 types of TMDCs and their response behaviors under external strains have been systematically investigated regarding the presence of Dirac cones and electronic structure evolutions. Among all the conditions, 27.3\% of the TMDCs are Dirac materials with three distinct types of Dirac cones, which are mainly attributed to the electron localizations induced by external strains. TMDCs based on tellurides with 1H phase favor the formation of Dirac cones under stresses, leading to metallic-like properties and ultra-fast charge transportation. Correlations among Dirac cones, energy, electronic properties, and lattice structures have been revealed, offering critical references for modulating the properties of well-known TMDCs. More importantly, it has confirmed that the phase transition points are not sufficient for the appearance of Dirac cones. This work provides critical guidance to facilitate the development of TMDCs-based superconducting and optoelectronic devices for broad applications. {\textcopyright} 2025 Wiley-VCH GmbH.",

keywords = "2D materials, density functional theory, external stress, topological insulator, transition metal dichalcogenides",

author = "Xiao Wu and Mingzi Sun and Haitao Yu and Zhiguo Xing and Jiahao Kou and Shipeng Liang and Wang, \{Zhong Lin\} and Bolong Huang",

year = "2025",

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doi = "10.1002/adma.202416082",

language = "English",

volume = "37",

journal = "Advanced Materials",

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publisher = "Wiley-Blackwell",

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TY - JOUR

T1 - Constructing the Dirac Electronic Behavior Database of Under-Stress Transition Metal Dichalcogenides for Broad Applications

AU - Wu, Xiao

AU - Sun, Mingzi

AU - Yu, Haitao

AU - Xing, Zhiguo

AU - Kou, Jiahao

AU - Liang, Shipeng

AU - Wang, Zhong Lin

AU - Huang, Bolong

PY - 2025/2/25

Y1 - 2025/2/25

N2 - Discovering and utilizing the unique optoelectronic properties of transition metal dichalcogenides (TMDCs) is of great significance for developing next-generation electronic devices. In particular, research on Dirac state modulations of TMDCs under external strains is lacking. To fill this research gap, it has established a comprehensive database of 90 types of TMDCs and their response behaviors under external strains have been systematically investigated regarding the presence of Dirac cones and electronic structure evolutions. Among all the conditions, 27.3% of the TMDCs are Dirac materials with three distinct types of Dirac cones, which are mainly attributed to the electron localizations induced by external strains. TMDCs based on tellurides with 1H phase favor the formation of Dirac cones under stresses, leading to metallic-like properties and ultra-fast charge transportation. Correlations among Dirac cones, energy, electronic properties, and lattice structures have been revealed, offering critical references for modulating the properties of well-known TMDCs. More importantly, it has confirmed that the phase transition points are not sufficient for the appearance of Dirac cones. This work provides critical guidance to facilitate the development of TMDCs-based superconducting and optoelectronic devices for broad applications. © 2025 Wiley-VCH GmbH.

AB - Discovering and utilizing the unique optoelectronic properties of transition metal dichalcogenides (TMDCs) is of great significance for developing next-generation electronic devices. In particular, research on Dirac state modulations of TMDCs under external strains is lacking. To fill this research gap, it has established a comprehensive database of 90 types of TMDCs and their response behaviors under external strains have been systematically investigated regarding the presence of Dirac cones and electronic structure evolutions. Among all the conditions, 27.3% of the TMDCs are Dirac materials with three distinct types of Dirac cones, which are mainly attributed to the electron localizations induced by external strains. TMDCs based on tellurides with 1H phase favor the formation of Dirac cones under stresses, leading to metallic-like properties and ultra-fast charge transportation. Correlations among Dirac cones, energy, electronic properties, and lattice structures have been revealed, offering critical references for modulating the properties of well-known TMDCs. More importantly, it has confirmed that the phase transition points are not sufficient for the appearance of Dirac cones. This work provides critical guidance to facilitate the development of TMDCs-based superconducting and optoelectronic devices for broad applications. © 2025 Wiley-VCH GmbH.

KW - 2D materials

KW - density functional theory

KW - external stress

KW - topological insulator

KW - transition metal dichalcogenides

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U2 - 10.1002/adma.202416082

DO - 10.1002/adma.202416082

M3 - RGC 21 - Publication in refereed journal

SN - 0935-9648

VL - 37

JO - Advanced Materials

JF - Advanced Materials

IS - 8

M1 - 2416082

ER -

Constructing the Dirac Electronic Behavior Database of Under-Stress Transition Metal Dichalcogenides for Broad Applications

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