Liang Bo, Rao Yongchao, Duan Xiangmei
School, of Physical Science and Technology, Ningbo University 315211 China
Laboratory of Clean Energy Storage and Conversion, Ningbo University Ningbo 315211 China.
RSC Adv. 2019 Nov 26;9(66):38724-38729. doi: 10.1039/c9ra06357a. eCollection 2019 Nov 25.
The electronic properties of the g-CN/β-As and g-CN/β-Sb heterojunctions are investigated density functional theory. We find that both heterostructures are indirect band gap semiconductors that, when applied to a photocatalytic device, will suffer from inefficient light emission. Fortunately, the band gap of the two junctions can be adjusted by external biaxial strain. As strain increases from compression to extensive, both compounds undergo a transition from metals, indirect semiconductors to direct semiconductors. Moreover, due to the charge transfer, each junction forms a large built-in electric field, which helps to prevent the recombination of electrons and holes. Our results are expected to widen the potential applications of these heterojunctions in nanodevices.
利用密度泛函理论研究了g-CN/β-As和g-CN/β-Sb异质结的电子性质。我们发现，这两种异质结构均为间接带隙半导体，应用于光催化器件时会存在光发射效率低下的问题。幸运的是，两个结的带隙可以通过外部双轴应变进行调节。随着应变从压缩增加到拉伸，两种化合物都经历了从金属、间接半导体到直接半导体的转变。此外，由于电荷转移，每个结都形成了一个大的内建电场，这有助于防止电子和空穴的复合。我们的结果有望拓宽这些异质结在纳米器件中的潜在应用。
