论文标题
美元
$g-B_{3}C_{2}N_{3}$: A new potential two dimensional metal-free photocatalyst for overall water splitting
论文作者
论文摘要
在这项工作中，使用基于混合密度的功能理论（DFT）计算，我们提出了一种新的二维（2D）B-C-N材料，$ G-B_ {3} C_ {2} N_ {3} $，具有无金属光催化的有希望的前景。一项全面的研究表明，它是一种近乎紫外线（UV）吸收直接带隙（3.69 eV）半导体，具有鲁棒的动力学和机械稳定性。估计带氧化和氢还原电位水平的频带位置，我们观察到$ g-b_ {3} c_ {2} n_ {3} $单层显示了通过自发太阳能剥落的氢燃料燃料燃料燃料的可能性。双轴施加时，带隙随着拉伸应变的增加而降低，导致吸收光谱的红移，这意味着在太阳辐射下的光子收获增强。此外，由于带隙和工作函数变化的综合效应，双轴菌株重新调整了频带位置，从而可以根据需要根据需要控制降低或氧化能力，从而实现环境可持续性。
In this work, using a hybrid density functional theory (DFT) based calculation, we propose a new two-dimensional (2D) B-C-N material, $g-B_{3}C_{2}N_{3}$, with the promising prospect of metal-free photocatalysis. A comprehensive investigation demonstrates that it is a near ultraviolet (UV) absorbing direct band gap (3.69 eV) semiconductor with robust dynamical and mechanical stability. Estimating the band positions with respect to water oxidation and hydrogen reduction potential levels, we observe that $g-B_{3}C_{2}N_{3}$ monolayer shows the possibility to be used for hydrogen fuel generation through spontaneous solar water splitting, over a broad pH range. Upon biaxial strain application the band gap decreases with increase in tensile strain, leading to a subsequent red shift in absorption spectra, implying enhanced photon harvest under solar irradiation. Furthermore, due to a combined effect of band gap and work function variation, biaxial strain realigns the band positions, allowing one to control the reducing or oxidizing ability as per requirement to attain environmental sustainability.
