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band structure engineering through van der Waals heterostructing superlattices of two-dimensional transition metal dichalcogenides

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InfoMat 2021年第2期3卷 201-211页

作者： Xin-Gang Zhao Zhiming Shi Xinjiang Wang Hongshuai Zou Yuhao Fu Lijun Zhang State Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOECollege of Materials Science and EngineeringJilin UniversityChangchunJilinChina State Key Laboratory of Luminescence and Applications Changchun Institute of OpticsFine Mechanics and PhysicsChinese Academy of SciencesChangchunJilinChina College of Physics Jilin UniversityChangchunJilinChina

The indirect-to-direct band-gap transition in transition metal dichalcogenides(TMDCs)from bulk to monolayer,accompanying with other unique properties of two-dimensional materials,has endowed them great potential in optoelectronic devices.The easy transferability and feasible epitaxial growth pave a promising way to further tune the optical properties by constructing van der Waals heterostructures.Here,we performed a systematic high-throughput first-principles study of electronic structure and optical properties of the layerby-layer stacking TMDCs heterostructing superlattices,with the configuration space of[(MX2)n(M0X02)10−n](M/M0=Cr,Mo,W;X/X0=S,Se,Te;n=0-10).Our calculations involving long-range dispersive interaction show that the indirect-to-direct band-gap transition or even semiconductor-to-metal transition can be realized by changing component compositions of superlattices.Further analysis indicates that the indirect-to-direct band-gap transition can be ascribed to the in-plane strain induced by lattice mismatch.The semiconductor-to-metal transition may be attributed to the band offset among different components that is modified by the in-plane strain.The superlattices with direct band-gap show quite weak band-gap optical transition because of the spacial separation of the electronic states involved.In general,the layers stacking-order of superlattices results in a small up to 0.2 eV band gap fluctuation because of the built-in potential.Our results provide useful guidance for engineering band structure and optical properties in TMDCs heterostructing superlattices.

关键词： heterostructures indirect-to-direct band-gap transition superlattices transition metal dichalcogenides two-dimensional materials

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