论文标题
折叠六角硼硝酸盐的电子结构
Electronic structure of folded hexagonal boron nitride
论文作者
论文摘要
折叠区通常在许多基于六角形的氮化硼（H-BN）的体积和纳米结构材料中遇到。两种类型的结构修饰发生在折叠的H-BN层中：在折叠边缘的局部曲率和层的层剪切，这些层改变了重叠的平坦区域的堆叠。在这项工作中，我们通过密度功能理论模拟讨论这些结构修饰对原始单层基态电子结构的影响。我们表明，根据折叠方向，重叠区域可能会呈现不同的堆叠配置，并随后具有基本带隙的变化。在折叠区域发生进一步的差距变化。 BN折叠单层的总体电子结构最终被描述为IPY-II连接，位于弯曲和平坦重叠区域的两个宽间隙半导体之间。
Folded regions are commonly encountered in a number of hexagonal boron nitride (h-BN) based bulk and nanostructured materials. Two types of structural modifications occur in folded h-BN layers: local curvature at the folded edges and interlayer shear of the layers which changes the stacking of the overlapping flat regions. In this work we discuss, via density functional theory simulations, the impact of these structural modifications on the ground state electronic structure of the pristine monolayer. We show that, depending on the fold orientation, the overlapping region might present different stacking configurations with subsequent variations of the fundamental band gap; further gap changes occur at the folded regions. The overall electronic structure of a BN folded monolayer can finally be described as a type-II junction between two wide gap semiconductors located at the curved and flat overlapping zones.
