Theoretical study of SiC/WS2 layered heterojunction composite ceramics: Promoting ceramic process design

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2025-04-15 DOI:10.1016/j.comptc.2025.115240

Ge Feng

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Abstract

The advancement of novel ceramic composite materials is advantageous for improving the design quality and performance of ceramic devices. This study utilizes first-principles computational methods to develop SiC/WS₂ heterojunction composite materials, specifically SiC/WS₂, SiC/WS₂/SiC, and WS₂/SiC/WS₂, and examines the modulation of their properties through the application of biaxial and vertical strain. The findings reveal that all three types of SiC/WS₂ heterojunctions exhibit commendable structural stability. Furthermore, each heterojunction displays direct bandgap semiconductor characteristics, with bandgap energies ranging from 1.392 eV to 1.479 eV. The application of strain systematically influences the electronic properties of the SiC/WS₂ heterojunctions, with the three-layer heterojunction demonstrating heightened sensitivity to strain effects. This three-layer configuration also exhibits enhanced interlayer charge transfer and light absorption capabilities. The superior electronic properties of the SiC/WS₂ heterojunctions underscore their potential utility in electronic and optoelectronic ceramic devices.

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SiC/WS2层状异质结复合陶瓷的理论研究：促进陶瓷工艺设计

新型陶瓷复合材料的发展有利于提高陶瓷器件的设计质量和性能。本研究利用第一性原理计算方法开发了SiC/WS2异质结复合材料，特别是SiC/WS2、SiC/WS2/SiC和WS2/SiC/WS2，并通过双轴应变和垂直应变的应用研究了其性能的调制。研究结果表明，这三种类型的SiC/WS2异质结都具有良好的结构稳定性。此外，每个异质结具有直接带隙半导体特性，带隙能量在1.392 eV到1.479 eV之间。应变的应用系统地影响了SiC/WS2异质结的电子性能，三层异质结对应变效应表现出更高的敏感性。这种三层结构也表现出增强的层间电荷转移和光吸收能力。SiC/WS2异质结优越的电子性能突出了其在电子和光电子陶瓷器件中的潜在应用。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.