低维六角氮化硼纳米体系物理性质的应变调控-凝聚态物理专业论文.docx

II II Abstract The strain effects on the structural properties, electronic properties and optical properties of two-dimensional boron nitride and quasi-one-dimensional boron nitride nanoribbons have been studied by using first-principles calculations based on the density functional theory. It is found that these properties can be modulated effectively by the strain, offering useful information for designing nanoscale tunable ultrathin devices based on boron nitride nanosystems. The primary coverage of this dissertation is as follows: The structural and electronic properties of two-dimensional boron nitride under different planar strains have been investigated using first-principles calculations. It is found that the width and nature of the bandgap exhibit different variation characteristic in different lattice constant region. Under asymmetric strains, the bandgap decreases with the increase of strain and the bandgap can be direct or indirect when the strain varies. The optical properties of two-dimensional (2D) hexagonal boron nitride (h-BN) under different planar strain distributions have been studied using the first principles method. It is found that they are sensitive to the strains. The peaks of dielectric functions have red shift under both symmetric and asymmetric strains. Moreover, the optical properties are anisotropic under asymmetric strains due to the break of the standard sp2 hybridization and the electrons transfer. Using first-principles method, we have studied the structure transition of two-dimensional hexagonal boron nitride (h-BN) under large uniaxial strain. For the large asymmetric tensile strain perpendicular to B-N bonds, the system is transformed from the rhombic structure to a rectangular structure consisting of interlaced interacting BN chains, which finally are changed to isolated BN chains. For the 2D h-BN with large asymmetric tensile strains parallel to B-N bonds, there is no stable rectangular structure and the syst