Liu Lifei, Kou Liangzhi, Wang Yifeng, Lu Chunhua, Hu Xiaohui
College of Materials Science and Engineering, Nanjing Tech University, Nanjing 211816, People's Republic of China.
Nanotechnology. 2020 Nov 6;31(45):455702. doi: 10.1088/1361-6528/abaa73. Epub 2020 Aug 18.
2D BCN material consisting of graphene and hexagonal boron nitride (h-BN) has received extensive attention due to its abundant electronic properties and promising applications. The actual applications of 2D BCN require that there be precise control over its electronic properties. Using density functional theory calculations, we systematically investigate the electronic structure and effective mass of 2D BCN under biaxial strain. It is demonstrated that the band gap of zigzag BCNs decreases monotonously as the tensile strain increases. Moreover, the system exhibits a similar trend, regardless of the C/h-BN ratio. In sharp contrast, the band gap of armchair BCNs depends on the C/h-BN ratio. Specifically, the band gap of C(BN) decreases significantly, while the band gap of C(BN) and C(BN) initially remains almost unchanged and then increases with increasing biaxial strain in armchair BCNs. In addition, it is found that the effective masses of the electron and hole of BCNs can be effectively modulated by the biaxial strain. Our results suggest a new route to control the electronic properties of 2D BCN and may also facilitate the realization of electronic devices based on 2D BCN material.
由石墨烯和六方氮化硼（h-BN）组成的二维BCN材料因其丰富的电子特性和广阔的应用前景而受到广泛关注。二维BCN的实际应用要求对其电子特性进行精确控制。利用密度泛函理论计算，我们系统地研究了双轴应变下二维BCN的电子结构和有效质量。结果表明，锯齿形BCN的带隙随着拉伸应变的增加而单调减小。此外，无论C/h-BN比例如何，该体系都呈现出类似的趋势。与之形成鲜明对比的是，扶手椅形BCN的带隙取决于C/h-BN比例。具体而言，在扶手椅形BCN中，C(BN)的带隙显著减小，而C(BN)和C(BN)的带隙最初几乎不变，然后随着双轴应变的增加而增大。此外，还发现双轴应变可以有效地调制BCN的电子和空穴有效质量。我们的结果为控制二维BCN的电子特性提供了一条新途径，也可能有助于基于二维BCN材料的电子器件的实现。
