Six new silicon phases with direct band gaps
Literature Information
Qun Wei, Wen Tong, Bing Wei, Meiguang Zhang, Xihong Peng
Six new silicon phases with direct band gaps were found through silicon atomic substitution of carbon in the known carbon structures via high-throughput calculations. The six newly discovered Si phases are in the space groups of Imm, C2/c, I4/mcm, I4/mmm, P21/m, and P4/mbm, respectively. Their crystal structures, stabilities, mechanical properties, elastic anisotropy, and electronic and optical properties were systematically studied using first-principles density functional theory calculations. All the new phases were proved to be thermodynamically and mechanically stable at ambient pressure. The direct band gap values in the range of 0.658–1.470 eV and the excellent optoelectronic properties of these six Si allotropes suggest that they are promising photovoltaic materials compared to diamond silicon.
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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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