氧化石墨烯电子结构和光学性能的DFT研究

DFT study on electronic structure and optical properties of graphene oxide

为了研究不同位置O原子对氧化石墨烯(GO)性能的影响,基于密度泛函理论(DFT),模拟计算了3种氧原子吸附位对GO的电子结构和光学性质的影响。结果表明,在加入O原子之后,石墨烯的电子性质主要受O原子2p轨道的影响,3种不同吸附位置O原子的氧化石墨烯的光学性质也有差别,O原子吸附于石墨烯C—C键上的GO在波长为300~600 nm可见光表现出良好的光吸收性能,O原子吸附于碳六元环空位及石墨烯边缘的GO在可见光波长大于600 nm至近红外范围的光吸收性能更好。

To study the effect of oxygen atoms at different positions on the performance of GO,the effects of three types of oxygen atom adsorption sites on the electronic structure and optical properties of GO were caculated based on density functional theory(DFT).The results indicate that the electronic properties of graphene are mainly influenced by the 2p orbital of oxygen atoms after the addition of oxygen atoms.Meanwhile,the optical properties of GO with oxygen atoms at three different adsorption positions also are different.GO with O atoms adsorbed on C—C bonds of graphene exhibits excellent light absorption property in the visible light range of 300~600 nm.The light absorption performance of GO with O atoms adsorbed on carbon hexagonal ring vacancy and the edges is better from visible spectra above 600 nm to near-infrared range.