关键词: 密度泛函理论, 二维B₄C₃, 掺杂, 吸附

Abstract: We studied the effects of doping with four types of atoms, S,N,P,Si, as well as the adsorption of seven small molecules, NO,,NO₂,NH₃,CO,CO_2,SO₂ and H₂S on the geometric structure and electronic properties of two-dimensional B₄C₃ materials. The results show that compared with the intrinsic B₄C₃ material with bandgap of 2.020 eV, the bandgap width of both doped and small molecule adsorption systems is reduced. The bandgap value of the N-doped system is the smallest among the four systems, indicating that doping N atoms has the most significant effect on the electronic properties of B₄C₃. After NO₂ adsorption, B₄C₃ changes from semiconductor to metal, indicating that B₄C₃ can effectively detect NO₂ gas.

Key words:  , density functional theory, two-dimensional B₄C₃, doping, adsorption