Katin Konstantin P, Maslov Mikhail M, Krylov Konstantin S, Mur Vadim D
National Research Nuclear University "MEPhI", Kashirskoe Shosse 31, Moscow 115409, Russia.
Laboratory of Computational Design of Nanostructures, Nanodevices, and Nanotechnologies, Research Institute for the Development of Scientific and Educational Potential of Youth, Aviatorov str. 14/55, Moscow 119620, Russia.
Materials (Basel). 2020 Oct 21;13(20):4683. doi: 10.3390/ma13204683.
Employing density functional theory calculations, we obtain the possibility of fine-tuning the bandgap in graphene deposited on the hexagonal boron nitride and graphitic carbon nitride substrates. We found that the graphene sheet located on these substrates possesses the semiconducting gap, and uniform biaxial mechanical deformation could provide its smooth fitting. Moreover, mechanical tension offers the ability to control the Dirac velocity in deposited graphene. We analyze the resonant scattering of charge carriers in states with zero total angular momentum using the effective two-dimensional radial Dirac equation. In particular, the dependence of the critical impurity charge on the uniform deformation of graphene on the boron nitride substrate is shown. It turned out that, under uniform stretching/compression, the critical charge decreases/increases monotonically. The elastic scattering phases of a hole by a supercritical impurity are calculated. It is found that the model of a uniform charge distribution over the small radius sphere gives sharper resonance when compared to the case of the ball of the same radius. Overall, resonant scattering by the impurity with the nearly critical charge is similar to the scattering by the potential with a low-permeable barrier in nonrelativistic quantum theory.
通过密度泛函理论计算,我们获得了微调沉积在六方氮化硼和石墨相氮化碳衬底上的石墨烯带隙的可能性。我们发现位于这些衬底上的石墨烯片具有半导体能隙,并且均匀的双轴机械变形可以使其平滑拟合。此外,机械拉伸能够控制沉积石墨烯中的狄拉克速度。我们使用有效的二维径向狄拉克方程分析了总角动量为零的状态下电荷载流子的共振散射。特别地,展示了临界杂质电荷对氮化硼衬底上石墨烯均匀变形的依赖性。结果表明,在均匀拉伸/压缩下,临界电荷单调减少/增加。计算了超临界杂质对空穴的弹性散射相位。发现与相同半径的球体情况相比,在小半径球体上均匀电荷分布的模型给出的共振更尖锐。总体而言,具有近临界电荷的杂质的共振散射类似于非相对论量子理论中具有低渗透势垒的势的散射。