原子与分子物理学报2024，Vol.41Issue(5)：118-124,7.DOI:10.19855/j.1000-0364.2024.056001
气体吸附对V掺杂石墨烯电子结构与光学性质的影响
Effects of gas adsorption on electronic structure and optical properties of V-doped graphene
摘要
Abstract
Based on the generalized gradient approximation(GGA)under the density functional theory system,the first-principles method was used to investigate the effect of gas molecule adsorption on the adsorption ener-gies,energy band structures and optical properties of the V-doped graphene.The band structure calculation showed that the band gap of V-doped graphene adsorbing N02 gas molecule is increased from 0 eV to 0.368 eV,and its material property has also changed from metal to semiconductor.However,the band gaps of V-doped graphene adsorbing CO and NH3 molecules are almost unchanged.The adsorption energies of the three ad-sorption(NO2,CO,NH3)configurations are-8.499 eV,-2.05 eV and-2.01 eV,respectively,indicating that V-doped graphene has the best adsorption effect on NO2 gas molecules.Furthermore,the optical properties of intrinsic and doped graphene when adsorbing NO2 gas molecules were calculated.The results displayed that the dielectric absorption peak value of graphene is increased with V doping and adsorbing NO2 gas,and the die-lectric peak position is moved to the low energy region;Intrinsic graphene can only absorb ultraviolet light,and V-doped graphene can significantly improve the spectral range of light absorption after absorbing NO2 mole-cules.The photoconductivity of graphene can be significantly enhanced by the doping and adsorption,and the photocurrent can be generated in the infrared and visible light regions.The above research results show that the electronic structures and optical properties of V-doped graphene adsorbing NO2 have been significant changed,and it can be applied as an optical gas sensing material to detect NO2 gas.关键词
V掺杂石墨烯/第一性原理/气体吸附/电子结构/光学性质Key words
V-doped graphene/First-principles/Gas adsorption/Electronic structure/Optical properties分类
数理科学引用本文复制引用
王梦娟,顾芳,李大林,刘清惓,侯智,张加宏..气体吸附对V掺杂石墨烯电子结构与光学性质的影响[J].原子与分子物理学报,2024,41(5):118-124,7.基金项目
国家自然科学基金(41875035,42275143) （41875035,42275143）
