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二维 BCX（X=N、P、As）单层的理论预测：从头算研究。

Theoretical prediction of two-dimensional BCX (X = N, P, As) monolayers: ab initio investigations.

机构信息

Department of Physics and Energy Engineering, Amirkabir University of Technology, Tehran, Iran.

Department of Physics, University of Guilan, Rasht, 41335-1914, Iran.

出版信息

Sci Rep. 2022 Dec 23;12(1):22269. doi: 10.1038/s41598-022-26805-8.

DOI:10.1038/s41598-022-26805-8
PMID:36564522
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9789139/
Abstract

In this work, novel two-dimensional BC[Formula: see text]X (X = N, P, As) monolayers with X atoms out of the B-C plane, are predicted by means of the density functional theory. The structural, electronic, optical, photocatalytic and thermoelectric properties of the BC[Formula: see text]X monolayers have been investigated. Stability evaluation of the BC[Formula: see text]X single-layers is carried out by phonon dispersion, ab-initio molecular dynamics (AIMD) simulation, elastic stability, and cohesive energies study. The mechanical properties reveal all monolayers considered are stable and have brittle nature. The band structure calculations using the HSE06 functional reveal that the BC[Formula: see text]N, BC[Formula: see text]P and BC[Formula: see text]As are semiconducting monolayers with indirect bandgaps of 2.68 eV, 1.77 eV and 1.21 eV, respectively. The absorption spectra demonstrate large absorption coefficients of the BC[Formula: see text]X monolayers in the ultraviolet range of electromagnetic spectrum. Furthermore, we disclose the BC[Formula: see text]N and BC[Formula: see text]P monolayers are potentially good candidates for photocatalytic water splitting. The electrical conductivity of BC[Formula: see text]X is very small and slightly increases by raising the temperature. Electron doping may yield greater electric productivity of the studied monolayers than hole doping, as indicated by the larger power factor in the n-doped region compared to the p-type region. These results suggest that BC[Formula: see text]X (X = N, P, As) monolayers represent a new promising class of 2DMs for electronic, optical and energy conversion systems.

摘要

在这项工作中，通过密度泛函理论预测了具有 X 原子出离 B-C 平面的新型二维 BC[Formula: see text]X（X = N、P、As）单层。研究了 BC[Formula: see text]X 单层的结构、电子、光学、光催化和热电性质。通过声子色散、第一性原理分子动力学（AIMD）模拟、弹性稳定性和内聚能研究对 BC[Formula: see text]X 单层的稳定性进行了评估。机械性能表明，所考虑的所有单层都是稳定的，具有脆性。使用 HSE06 函数的能带结构计算表明，BC[Formula: see text]N、BC[Formula: see text]P 和 BC[Formula: see text]As 是具有间接带隙的半导体单层，分别为 2.68 eV、1.77 eV 和 1.21 eV。吸收光谱表明，BC[Formula: see text]X 单层在电磁光谱的紫外范围内具有较大的吸收系数。此外，我们揭示了 BC[Formula: see text]N 和 BC[Formula: see text]P 单层是潜在的光催化水分解的良好候选材料。BC[Formula: see text]X 的电导率非常小，并且随着温度的升高略有增加。与空穴掺杂相比，电子掺杂可能会使研究的单层具有更大的电输出，因为在 n 型掺杂区比 p 型区具有更大的功率因数。这些结果表明，BC[Formula: see text]X（X = N、P、As）单层代表了一类新的具有电子、光学和能量转换系统应用前景的 2DMs。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3e6/9789139/69a4c7d334cd/41598_2022_26805_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3e6/9789139/05576fb4d366/41598_2022_26805_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3e6/9789139/3b83cb557e5b/41598_2022_26805_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3e6/9789139/5354dafc2ece/41598_2022_26805_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3e6/9789139/06142a9d22de/41598_2022_26805_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3e6/9789139/14a3e5d5bb79/41598_2022_26805_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3e6/9789139/69a4c7d334cd/41598_2022_26805_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3e6/9789139/05576fb4d366/41598_2022_26805_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3e6/9789139/3b83cb557e5b/41598_2022_26805_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3e6/9789139/5354dafc2ece/41598_2022_26805_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3e6/9789139/06142a9d22de/41598_2022_26805_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3e6/9789139/14a3e5d5bb79/41598_2022_26805_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3e6/9789139/69a4c7d334cd/41598_2022_26805_Fig6_HTML.jpg

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