Open edge BN boron-nitride has a stable graphene-like structure, which could be doped by a range of impurities, so the band gap could be tuned. The optical, electrical, physicochemical properties, NBO and electron density of open edge BN that is doped by Yttrium was evaluated using DFT method as a sensor for He gas. Here, was applied HSE1PBE method exchange correlation and LANL2DZ. The density of states and natural bond orbital analysis calculated have depicted that the band gap of BN-Y flake after sensing He gas and it has shown change from 1.66→2.42eV. The UV-Vis absorption in λ_max area showed a significant red-shift that it is an appropriate parameter to recognize He molecule.

开放边缘BN氮化硼具有稳定的类石墨烯结构，该结构可能会掺杂一定范围的杂质，因此可以调整带隙。使用DFT方法作为氦气传感器，评估了钇掺杂的开边BN的光学，电学，理化性质，NBO和电子密度。在这里，应用了HSE1PBE方法交换关联和LANL2DZ。态密度和自然键轨道分析表明，BN-Y薄片在检测到He气后的带隙从1.66→2.42eV变化。_λmax区域中的UV-Vis吸收显示出明显的红移，这是识别He分子的适当参数。