研究文章雷竞技app下载苹果版

剪切变形对电气和光学性质的影响石墨烯吸附Si原子

文摘

方法采用基于密度泛函理论(DFT)的电子和光学性质研究grapheneadsorption Si原子系统剪切变形。包括吸附能、能带、电荷转移、光吸收系数和反射率。研究结果表明,当Si原子吸附在石墨烯B站点,吸附能量的绝对值最大和系统是最稳定的。graphene-adsorption Si原子的稳定性随剪切变形。剪切的程度没有影响系统的稳定性。吸附的硅原子可以打开石墨烯带隙,从而改变石墨烯金属一半导体。剪切变形大于3%时,石墨烯几何是扭曲的。吸附系统的带隙先增加然后减少随着剪切变形的增加。吸附系统都是间接带隙与带隙值小于0.3 eV,相应的窄带隙半导体。负责人口的数量表明,共价键和离子键吸附体系中共存。 The adsorption of Si atom increases the charge transfer between Si and C, but the degree of shear has little effect on charge transfer. In the study of optical properties, the absorption coefficient and reflectance of the shear deformation-induced adsorption system were reduced compared with the shear-induced adsorption system, and the blue-shift phenomenon appeared with the increase of the shear deformation.

Gui在曹国伟Qun-Yu

阅读全文下载全文|访问全文