Pressure induced topological phase transition in layered Bi2S3
文献信息
Yong Zheng Luo, Ming Gang Zeng, Lei Shen, Yun Hao Lu, Jun Zhou, Shi Jie Wang, Iam Keong Sou
A large bulk band gap and tunable Dirac carriers are desired for practical device applications of topological insulators. However, most known topological insulators are narrow gap materials and the manipulation of their Dirac surface states is limited by residual bulk charge carriers originating from intrinsic defects. In this study, via density functional theory based first-principles calculations, we predict that a layered hexagonal structure of Bi2S3 is stable, and it becomes a topological insulator under a moderate compressive pressure of about 5.3 GPa. Interestingly, we find that the strength of the spin–orbit interaction in Bi2S3 can be effectively enhanced by the applied pressure. This leads to an increased inverted band gap with pressure, which can reach 0.4 eV with a pressure of 13.7 GPa. Compared to Bi2Se3, intrinsic defects are suppressed in Bi2S3 under both cation- and anion-poor growth conditions. Our calculations predict a new Bi-based topological insulator, and also shed light on control over spin–orbit interactions in Bi2S3 and tuning of its topological properties.
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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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