论文标题
掺杂的石墨烯量子点UV-VIS吸收光谱：一项高通量TDDFT研究
Doped Graphene Quantum Dots UV-Vis Absorption Spectrum: A high-throughput TDDFT study
论文作者
论文摘要
我们报告了63个不同的石墨烯量子点（GQD）的激发态的时间依赖性密度功能理论（TDDFT），其平方形状为1 nm，1.5 nm和2 nm。我们研究了这些GQD的UV-VIS吸收光谱的系统和趋势，这些GQD的掺杂量为1.5％，3％，5％和7％。结果表明，光谱的紫外线和可见部分中的峰以及沿尺寸，掺杂剂类型和掺杂剂百分比的化学参数空间中的总吸收。此处计算的吸收光谱可用于获得特定的GQD混合物比例，该比例将产生所需的吸收曲线，例如在整个可见光谱中的平坦吸收或在所选波长周围局部达到峰值的光谱。
We report on time-dependent density functional theory (TDDFT) calculations of the excited states of 63 different graphene quantum dots (GQDs) in square shape with side lengths 1 nm, 1.5 nm and 2 nm. We investigate the systematics and trends in the UV-Vis absorption spectra of these GQDs, which are doped with elements B, N, O, S and P at dopant percentages 1.5%, 3%, 5% and 7%. The results show how the peaks in the UV and visible parts of the spectrum as well as the total absorption evolve in the chemical parameter space along the coordinates of size, dopant type and dopant percentage. The absorption spectra calculated here can be used to obtain particular GQD mixture proportions that would yield a desired absorption profile such as flat absorption across the whole visible spectrum or one that is locally peaked around a chosen wavelength.
