Physics of Semiconductors and Solar Energy Research Team, Energy Research Centre, Ecole Normale Supérieure, Mohammed V University in Rabat, Rabat, Morocco.
Environ Sci Pollut Res Int. 2023 Jul;30(34):81697-81706. doi: 10.1007/s11356-023-26464-w. Epub 2023 Mar 28.
Development of novel self-cleaning technologies, especially those based on semiconductor photocatalysis system, is one of the most important research problems in environmental cleanup. Titanium dioxide (TiO) is a well-known semiconductor photocatalyst that has a strong photocatalytic activity in the ultra-violet part of the spectrum while its photocatalytic efficiency is very limited within the visible range due to its large band gap. In the field of photocatalytic materials, doping is an efficient method to increase the spectral response and promote charge separation. However, the type of dopant is not the only important factor, but also its position in the material lattice. In the present study, we have carried out first-principle calculations based on density functional theory to explore how particular doping configuration, such as Br or Cl doping at an O site, may influence the electronic structure and the charge density distribution within rutile TiO. Furthermore, optical properties such as the absorption coefficient, the transmittance, and reflectance spectra have also been derived from the calculated complex dielectric function and examined to see whether this doping configuration has any effect on the use of the material as a self-cleaning coating on photovoltaic panels.
开发新型自清洁技术，特别是基于半导体光催化系统的技术，是环境净化中最重要的研究问题之一。二氧化钛 (TiO) 是一种众所周知的半导体光催化剂，在光谱的紫外部分具有很强的光催化活性，但其光催化效率在可见范围内非常有限，因为其带隙较大。在光催化材料领域，掺杂是一种提高光谱响应和促进电荷分离的有效方法。然而，掺杂剂的类型并不是唯一重要的因素，还有其在材料晶格中的位置。在本研究中，我们基于密度泛函理论进行了第一性原理计算，以探讨 Br 或 Cl 掺杂在 O 位等特定掺杂构型如何影响锐钛矿 TiO 的电子结构和电荷密度分布。此外，还从计算的复介电函数推导出了光学性质，如吸收系数、透过率和反射率谱，并对其进行了检查，以确定这种掺杂构型是否会影响该材料用作光伏电池板自清洁涂层的用途。
