High mobility and enhanced photoelectric performance of two-dimensional ternary compounds NaCuX (X = S, Se, and Te)

Literature Information

Publication Date 2020-12-22
DOI 10.1039/D0CP05303A
Impact Factor 3.676
Authors

Xinxin Jiang, Xuhui Xu, Ge Xu, Dongmei Li, Chong Li, Bin Cui


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Abstract

Two-dimensional (2D) materials have attracted great interest in the field of optoelectronics in recent years due to their atomically thin structure and various electronic properties. Based on the first-principles calculations combined with the non-equilibrium Green's function (NEGF) method, we predict a set of new 2D ternary materials, sodium copper chalcogenides (NaCuX, X = S, Se, and Te). These materials not only have direct band gaps ranging from 1.2 to 1.6 eV, but also possess relatively small carrier effective masses (0.1–0.2m0) at the band edges thus high carrier mobilities (103–104 cm2 V−1 s−1), which collectively imply that they are suitable for optical-electronic applications in the visible (even in the infrared) light region. Moreover, based on the high photo responsivity (Rph), e.g., up to 0.105 A W−1 for NaCuTe, we design a series of NaCuX monolayer based high performance optoelectronic junctions. These properties indicate that NaCuX monolayers are promising candidate materials for photodetectors and photovoltaic units.

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Source Journal

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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