Electric field modulation in the auxetic effect of BP-analog monolayer As and Sb by first-principles calculations

Literature Information

Publication Date 2020-03-25
DOI 10.1039/C9CP06933J
Impact Factor 3.676
Authors

Ximing Rong, Yu Li, Sun Han, Peijiang Cao, Yuxiang Zeng, Wangying Xu, Ming Fang, Wenjun Liu, Deliang Zhu, Youming Lu


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Abstract

In this paper, we have introduced the auxetic effect in black phosphorus (BP) analog Sb and achieved auxetic modulations in monolayer As and Sb via first-principles calculations. Compared with monolayer As, the monolayer Sb is phonon unstable. By applying uniaxial strain along each direction, we discovered zigzag–vertical reversibility on out-of-plane auxeticity, and the negative Poisson's ratios for monolayer As and Sb were simulated to be −0.125/−0.172 and −0.036/−0.063, respectively, by applying the strain along zigzag/vertical directions. The negative Poisson's ratio could be significantly manipulated by applying a vertical electric field as it can be increased up to 70.3% for monolayer As and decreased up to 55.6% for monolayer Sb. Such an intrinsic negative Poisson's ratio and electric field modulation could endow these monolayers with potential applications in auxetic optoelectronic devices, electrodes and sensors, leading to novel multi-functionalities.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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