Xia Feifei, Yang Fengli, Hu Xiuying, Zhang Chunyong, Zheng Chunzhi
School of Chemical and Environmental Engineering, Jiangsu University of Technology, Changzhou 213001, China.
ACS Omega. 2020 Aug 18;5(34):21922-21928. doi: 10.1021/acsomega.0c03160. eCollection 2020 Sep 1.
In this paper, we systematically investigated the electronic, optical, and transport properties of CdTe and ZnTe nanostructures before and after adsorption with benzyl viologen (BV) and tetrafluoro-tetracyanoquinodimethane (F4-TCNQ) organic molecules based on the first principles calculation. First, the band gaps of CdTe and ZnTe nanostructures obviously decrease after BV and F4-TCNQ adsorptions. Interestingly, the electronic property calculation shows that BV and F4-TCNQ can donate/accept electrons to/from the surface of CdTe and ZnTe nanostructures, leading to an effective n-/p-type doping, respectively. Second, the optical absorption in a broad spectral range (from visible to near-infrared) of CdTe and ZnTe is significantly improved by adsorption of BV and F4-TCNQ molecules, offering great opportunities for the use of CdTe and ZnTe nanostructures in renewable energy fields. Lastly, the electrical transfer characteristics on CdTe and ZnTe nanostructure-based field-effect transistors clearly showed that the conduction of the nanostructures can be rationally tuned into n- and p-type conductivity with BV and F4-TCNQ adsorptions, respectively. Our work clearly demonstrates that the electronic, optical, and transport properties of CdTe and ZnTe nanostructures are effectively modulated by adsorption of BV and F4-TCNQ, which can be used to construct high-performance electronic and optoelectronic devices.
在本文中，我们基于第一性原理计算，系统研究了苄基紫精（BV）和四氟四氰基喹二甲烷（F4-TCNQ）有机分子吸附前后CdTe和ZnTe纳米结构的电子、光学和输运性质。首先，BV和F4-TCNQ吸附后，CdTe和ZnTe纳米结构的带隙明显减小。有趣的是，电子性质计算表明，BV和F4-TCNQ可以分别向CdTe和ZnTe纳米结构表面提供/从其表面接受电子，从而分别导致有效的n型/p型掺杂。其次，BV和F4-TCNQ分子的吸附显著提高了CdTe和ZnTe在宽光谱范围（从可见光到近红外）的光吸收，为CdTe和ZnTe纳米结构在可再生能源领域的应用提供了巨大机遇。最后，基于CdTe和ZnTe纳米结构的场效应晶体管的电传输特性清楚地表明，通过分别吸附BV和F4-TCNQ，纳米结构的导电性能可以合理地调制成n型和p型导电性。我们的工作清楚地表明，BV和F4-TCNQ的吸附有效地调节了CdTe和ZnTe纳米结构的电子、光学和输运性质，这可用于构建高性能的电子和光电器件。
