An ab initio investigation of phosphorene/hexagonal boron nitride heterostructures with defects for high performance photovoltaic applications
An ab initio investigation of phosphorene/hexagonal boron nitride heterostructures with defects for high performance photovoltaic applications
复制标题
用于高性能光伏应用的具有缺陷的磷烯/六方氮化硼异质结构的从头算研究
DOI：
10.1016/j.apsusc.2017.06.274
复制
发表时间：
2017
影响因子：
6.7
通讯作者：
Tao Xutang
中科院分区：
文献类型：
--
作者：
Wang Ci;Sun Jie;Zhang Baitao;Zhang Jian;Tao Xutang
第一性原理研究了不同的插层原子和空位对磷烯/h-BN异质结构的影响。金属杂质充当电子供体。在碱金属嵌入时，异质结转变为金属化合物，而3d过渡金属（TM）提供浅的局域磁自旋峰，有助于电子散射。四种非金属原子的最稳定位置是不同的，非金属层比金属系统更稳定，因为它们具有更高的结合能。h-BN片中的本征空位缺陷硼单空位对系统起磁化作用，而其它空位和三角形空位则起非磁性缺陷的作用。结果表明，原子空位或空位可以在很宽的范围内调制异质结的电子能带结构，提高异质结的层间耦合，优化电子散射。
First principles studies are performed to discover the influences of different intercalated atoms and vacancies to the phosphorene/h-BN heterostructure. The metal impurities act as electron donors. On alkali metal intercalation the heterojunction was changed into metallic compounds, while 3dtransition- metals (TMs) offer shallow localized magnetic spin peaks contributing to electronic scattering. The most stable sites for four considered nonmetal atoms are different, and nonmetal layers are more stable than metal systems for their higher binding energies. The intrinsic vacancy defect boron monovacancy in h-BN sheet can magnetize the system, whereas the other vacancies and triangular vacancies act as nonmagnetic defects. It is revealed that atomic absorptions or vacancies can be well used to modulate electronic band structures of heterojunction over a wide range for high performance photovoltaic application, and to enhance the interlayer coupling concerning optimizing the electron scattering.