论文标题
调整嵌入不同形状和尺寸的碳结构域的杂化六角硼的能隙
Tailoring the Energy Gap of Hybrid Hexagonal Boron Nitride Sheets Embedded with Carbon Domains of Different Shapes and Sizes
论文作者
论文摘要
我们在这项工作中介绍了混合H-BN/C表中碳结构域的尺寸依赖性和形状依赖性性能，目的是调整其能量间隙。我们考虑使用最近开发的半经验方法（称为sced-lcao），考虑了嵌入H-BN板中的三角形，六角形，圆形和矩形碳结构域，并优化了这些H-BN/C板的结构。杂交H-BN/C板的计算能量间隙具有有趣的尺寸和形状依赖性特性。嵌入矩形结构域的H-BN/C板的能隙显示出半金属行为，而六边形碳结构域的能量差异的尺寸依赖性表现出幂律的降低，而H-BN/CET的能隙具有具有圆形碳结构域的H-BN/CET的能量，表现出振动性的行为。从国家计算的密度来看，与原始的H-BN板相比，混合H-BN/C板的能量差距的减少主要来自碳结构域。域边界的竞争键长（C-C，C-B，C-N，B-N等）引起的键失真也引入了间隙中的状态，这在碳域较小的床单中尤为明显。
We present in this work the size-dependent and shape-dependent properties of carbon domains in hybrid h-BN/C sheets with the goal of tailoring their energy gaps. We have considered triangular, hexagonal, circular, and rectangular carbon domains embedded in h-BN sheets and optimized the structure of these h-BN/C sheets using the recently developed semi-empirical method, referred as SCED-LCAO. Calculated energy gaps of hybrid h-BN/C sheets exhibit interesting size- and shape-dependent properties. The energy gap of h-BN/C sheets embedded with rectangular domains shows a semi-metal behavior, while the size-dependence of the energy gap of hexagonal carbon domains exhibit a power-law decrease, and that of the energy gap of h-BN/C sheets with circular carbon domains show an oscillatory behavior. It is evident from the density of states calculations that the reduction in the energy gap of hybrid h-BN/C sheets compared to pristine h-BN sheets mainly arises from carbon domains. The bond distortions due to competing bond lengths (C-C, C-B, C-N, B-N, etc.) at the domain boundary also introduce states in the gap and this is particularly evident in sheets with smaller carbon domains.
