• 文献标题:   Tiny (ZnO)n clusters supported on graphene for solar energy trapping: A density functional theory study
  • 文献类型:   Article
  • 作  者:   JONUARTI R, KURNIAWAN R, DARMA Y, SUPRIJADI, HIDAYAT R
  • 作者关键词:   tiny zno n cluster, graphene, solar energy trapping, band gap energy, dielectric indexe, density functional theory
  • 出版物名称:   JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
  • ISSN:   1876-1070 EI 1876-1089
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1016/j.jtice.2023.104769 EA FEB 2023
  • 出版年:   2023

▎ 摘  要

Background: We propose that tiny (ZnO)n clusters (where n = 1, ..., 4) supported on graphene be used as solar energy trapping devices. In order to demonstrate that these (ZnO)n/graphene combinations are appropriate for use, we have checked the stability of their structure, the adsorption energy of each (ZnO)n cluster on graphene and its bonding, as well as their electronic and optical properties.Methods: These investigations are conducted by applying the density functional theory (DFT) method in every calculation. Then, this DFT is combined with the random phase approximation (RPA) to obtain the real and imaginary parts of the (ZnO)n/graphene dielectric function, which will describe its optical properties.Signiftcant findings: We discover that all (ZnO)n/graphene structures are stable, with electron sharing among their components generating a strong bond. On the other hand, tiny (ZnO)n clusters open the energy band gap of graphene, with the highest value being 0.062 eV for Zn4O4/graphene. This band gap value is sufficient to allow this Zn4O4/graphene combination to absorb solar energy from the infrared to ultraviolet ranges, with infrared absorption accounting for 93%. In addition, its high dielectric indexes allow it to bend light effectively. Therefore, we recommend Zn4O4/graphene for use in solar energy trapping devices.