Ultrahigh carrier mobility and multidirectional piezoelectricity in 2D Janus copper-containing chalcogenides monolayers

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Mengbing Liu, Xingxu Meng, Yuli Yan, Huabing Yin
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引用次数: 0

Abstract

Two-dimensional (2D) materials have attracted enormous research attention due to their remarkable properties and potential applications in electronic and optoelectronic devices. In this work, the Janus 2D copper-containing chalcogenides, CuP2Se0.5S0.5 and CuP2Te0.5Se0.5 monolayers, are proposed and studied systematically based on first-principles calculations. These two Janus-structured materials possess the same thermal and dynamic stability as the perfect CuP2Se structure. Remarkably, we observe multiple VBM and CBM points with negligible energy differences in the band structures of perfect CuP2Se and Janus CuP2Se0.5S0.5 and CuP2Te0.5Se0.5 monolayers. This will significantly impact the electronic and transport properties of the material. The calculated anisotropic carrier mobilities can reach 104∼105 cm2 V−1 s−1 orders of magnitude, which are higher than those of most reported materials. Meanwhile, the two Janus derivatives, CuP2Se0.5S0.5 and CuP2Te0.5Se0.5 monolayers, exhibit outstanding multidirectional piezoelectricity, which are comparable with those of traditional piezoelectric materials. The combination of ultrahigh carrier mobility and multidirectional piezoelectricity indicates that these novel 2D Janus materials could be promising for applications in electronic and piezoelectric devices under special conditions.
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来源期刊
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: 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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