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

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.