Modulating the phase transition between metallic and semiconducting single-layer MoS2 and WS2 through size effects
文献情報
Ziyu Hu, Shengli Zhang, Da Wang, Haibo Zeng, Li-Min Liu
The first-principles calculations are performed to investigate the electronic properties and the atomic mechanism of the single layer MoS2 or WS2 homo-junction structure. The results reveal that both the stability and electronic structure of the homo-junction structure are greatly affected by the type of boundaries, which connect the different phase structures, either the semiconducting hexagonal (H) structure or the metallic trigonal (T) structure. Through tuning the size of the lateral homo-junction structure of either MoS2 or WS2, the phase transformation between H and T can occur. Interestingly, the electronic structures of homo-junction structures can be tuned between the metal and the semiconductor by changing the size of the nanoribbons.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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