Wang Zhenjia, Shen Tao, Feng Yue, Liu Chi, Gong Aina, Liu Hongchen
Heilongjiang Provincial Key Laboratory of Quantum Manipulation & Control, Harbin University of Science and Technology, Harbin, 150080, China.
Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, Harbin, 150080, China.
J Mol Model. 2021 Aug 27;27(9):265. doi: 10.1007/s00894-021-04888-w.
First principles were used to investigate electronic properties of Au-doped graphene, Ag-doped graphene, and Cu-doped graphene and the effect of adsorption behavior of hydrogen sulfide (HS) molecule on their electronic properties. Doped graphene exhibits interesting electronic properties. The gap value of Ag-doped graphene is 0.29 eV, whereas Au-doped graphene is 0.48 eV which is the largest one in three doped systems, a clear difference of structure and electronic properties among three doped systems absorbing HS molecule. The doped atom and the HS molecule are on the same side of the graphene for Au-doped graphene and Cu-doped graphene, which belong to a kind of bonding orbital hybridization of electron cloud showed from charge difference density plots. However, Ag-doped graphene adsorbed with HS molecule exhibits a kind of antibonding orbital hybridization. With the analysis in this paper, it is beneficial to research HS gas sensors.
采用第一性原理研究了金掺杂石墨烯、银掺杂石墨烯和铜掺杂石墨烯的电子性质，以及硫化氢（HS）分子的吸附行为对其电子性质的影响。掺杂石墨烯表现出有趣的电子性质。银掺杂石墨烯的能隙值为0.29 eV，而金掺杂石墨烯的能隙值为0.48 eV，是三种掺杂体系中最大的，三种掺杂体系吸收HS分子时结构和电子性质存在明显差异。对于金掺杂石墨烯和铜掺杂石墨烯，掺杂原子和HS分子位于石墨烯的同一侧，这从电荷差密度图可以看出属于一种电子云的成键轨道杂化。然而，吸附有HS分子的银掺杂石墨烯表现出一种反键轨道杂化。通过本文的分析，有助于研究HS气体传感器。
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