共掺杂ZnO纳米线的电荷态和带隙变窄及其光电化学响应
Charged States and Band-Gap Narrowing in Codoped ZnO Nanowires for Enhanced Photoelectrochemical Responses
摘要：
通过密度泛函理论的第一性原理计算，我们研究了共掺杂ZnO纳米线的结构和光学性质，并与体相和薄膜相比较.据公开，氮相关缺陷的低带负电荷的基态在使带隙变窄并显著增强光电化学响应的光吸收光谱尾部中起关键作用。提出了一种非补偿的N、P和Ga共掺杂ZnO纳米线的策略，使ZnO纳米线的光吸收谱比纯N掺杂的吸收谱进一步红移，并获得适当的形成能，同时具有高的缺陷浓度和抑制的复合率。由此，能够提高对可见光的吸收，能够提高光电流。这些观测结果与已有的实验结果一致，这将有助于改善宽带隙半导体的光电化学响应，特别是在水裂解应用中。
英文摘要：
By means of first-principles calculations within the density functional theory, we study the structural and optical properties of codoped ZnO nanowires and compare them with those of the bulk and film. It is disclosed that the low negatively charged ground states of nitrogen related defects play a key role in the optical absorption spectrum tail that narrows the band-gap and enhances the photoelectrochemical response significantly. A strategy of uncompensated N, P and Ga codoping in ZnO nanowires is proposed to produce a red-shift of the optical absorption spectra further than the exclusive N doping and to get a proper formation energy with a high defect concentration and a suppressed recombination rate. In this way, the absorption of the visible light can be improved and the photocurrent can be raised. These observations are consistent with the existing experiments, which will be helpful to improve the photoelectrochemical responses for the wide-band-gap semiconductors especially in water splitting applications.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
