Band offsets in new BN/BX (X = P, As, Sb) lateral heterostructures based on bond-orbital theory
Band offsets in new BN/BX (X = P, As, Sb) lateral heterostructures based on bond-orbital theory
复制标题
基于键轨道理论的新型 BN/BX (X = P, As, Sb) 横向异质结构中的能带偏移
DOI：
10.1039/c8nr05194a
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发表时间：
2018
期刊：
影响因子：
6.7
通讯作者：
Zeng Haibo
中科院分区：
文献类型：
--
作者：
Zhou Wenhan;Liu Xuhai;Hu Xuemin;Zhang Shengli;Zhi Chunyi;Cai Bo;Guo Shiying;Song Xiufeng;Li Zhi;Zeng Haibo
Identifying heterostructures with tunable band alignments remains a difficult challenge. Here, based on bond-orbital theory, we propose a series of new BN/BX (X = P, As, Sb) lateral heterostructures (LHS). Our first principles calculations reveal that the LHS interlines have a substantial impact on the electronic properties. Importantly, we start with the chemical concepts, such as bond length and strength as well as orbital overlap interaction, in an attempt to thoroughly investigate the electronic properties, namely the band offset, the band gap (Eg) and the state of the energy level. We demonstrate that the newly designed BN/BX LHS have profound implications for developing advanced optoelectronics, such as high-performance light-emitting diodes and lasers. Furthermore, the new BN/BX LHS designed from the chemical viewpoint can shed new light on overcoming the enormous hurdle of ineffective and laborious material design.
