Strain induced new phase and indirect–direct band gap transition of monolayer InSe

文献信息

发布日期 2017-07-24
DOI 10.1039/C7CP03558F
影响因子 3.676
作者

Ting Hu, Jian Zhou, Jinming Dong


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摘要

The effect of in-plane strain on monolayer InSe has been systematically investigated by using first-principles calculations. It is found that monolayer InSe exhibits superior mechanical flexibility, which can sustain a tensile strain up to 27% in the armchair direction. More importantly, a new phase with inversion symmetry denoted as phase-II is obtained when the tensile strain increases over 25% along the zigzag direction, which is predicted to be metallic and thermodynamically stable at room temperature. And the phase-II InSe could show an out-of-plane negative Poisson's ratio after the uniaxial tensile strain is larger than 5%. Moreover, both uniaxial and biaxial compressive strains can trigger the indirect-to-direct band gap transition in the pristine monolayer InSe and its band gap decreases monotonously with the applied tensile strain, which offers an effective method to tune the electronic properties of monolayer InSe for its promising application in electronics and optoelectronics.

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DOI: 10.1039/C9QO90105A

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

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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