Tunable electronic and optical properties in buckling a non-lamellar B3S monolayer
文献信息
Shaohua Lu, Yiyuan Cai, Xiaojun Hu
We propose a novel polymorph of a hexagonal B3S monolayer by combing structure swarm intelligence and first-principles calculations. Phonon spectrum analysis and ab initio molecular dynamics simulation indicate that the new structure is dynamically and thermally stable. Furthermore, the structure is mechanically stable and has a satisfactory elastic modulus. Our results show that the B3S monolayer is a semiconductor with strong visible-light optical absorption. More importantly, the electronic properties of the structure are tunable via surface functionalization. For example, hydrogenation or fluorination could transform the monolayer from the semiconducting to metallic state. On the other hand, surface oxidation could significantly enhance both carrier mobility and near-infrared optical absorption. Furthermore, we also discovered that the monolayer possesses satisfactory storage capacity for H2.
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来源期刊
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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