Li Qun, Gao Tengchao, Zhang Kuo, Che Xiangming, Ni Guolong
College of Metallurgy and Energy, North China University of Science and Technology, Tangshan 063210, China.
Tangshan Key Laboratory of Special Metallurgy and Material Manufacture, Tangshan 063210, China.
Molecules. 2025 Jan 6;30(1):192. doi: 10.3390/molecules30010192.
As a graphene-like material, h-BN has stimulated great research interest recently due to its potential application for next-generation electronic devices. Herein, a systematic theoretical investigation of electronic structures and optical properties of C-doped and Cu-Al co-doped h-BN is carried out by the first-principles calculations. Firstly, two different C-doped h-BN structures for the para-position and ortho-position are constructed. The results show that the C ortho-doped h-BN (BCN) structure with a band gap of 3.05 eV is relatively stable, which is selected as a substate to achieve the Cu-Al co-doped h-BN. Based on this, the effect of the concentration of C atom doping on the electronic and optical properties of Cu-Al co-doped BCN (x = 0, 11.1% and 22.2%) is investigated. The results demonstrate that the band gap of Cu-Al co-doped BCN decreases and the optical properties improve with the increase in C atom concentration. The band gap and static dielectric constant of Cu-Al co-doped BCN, BCN and BCN are 0.98 eV, 0.87 eV and 0.23 eV and 2.34, 3.03 and 3.77, respectively. As for all Cu-Al co-doped BCN systems, the adsorption peak is red-shifted, and the peak intensity obviously decreases compared to the undoped h-BN. Additionally, the Cu-Al co-doped BCN exhibits the best response to visible light. This work will provide valuable guidance for designing and developing h-BN-based doping systems with good performance in the field of optical and photocatalysis.
作为一种类石墨烯材料，六方氮化硼（h-BN）因其在下一代电子器件中的潜在应用，近年来引发了极大的研究兴趣。在此，通过第一性原理计算对C掺杂和Cu-Al共掺杂h-BN的电子结构和光学性质进行了系统的理论研究。首先，构建了对位和邻位两种不同的C掺杂h-BN结构。结果表明，带隙为3.05 eV的邻位C掺杂h-BN（BCN）结构相对稳定，将其选作实现Cu-Al共掺杂h-BN的子结构。基于此，研究了C原子掺杂浓度对Cu-Al共掺杂BCN（x = 0、11.1%和22.2%）的电子和光学性质的影响。结果表明，随着C原子浓度的增加，Cu-Al共掺杂BCN的带隙减小，光学性质得到改善。Cu-Al共掺杂BCN、BCN和BCN的带隙和静态介电常数分别为0.98 eV、0.87 eV和0.23 eV以及2.34、3.03和3.77。对于所有Cu-Al共掺杂BCN体系，吸附峰发生红移，与未掺杂的h-BN相比，峰强度明显降低。此外，Cu-Al共掺杂BCN对可见光表现出最佳响应。这项工作将为设计和开发在光学和光催化领域具有良好性能的基于h-BN的掺杂体系提供有价值的指导。
