Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and Al.

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.