Wang Ying, Huang Changbao, Li Dong, Huang Feng, Zhang Xueyong, Huang Kai, Xu Jinrong
School of Mathematics and Physics, Anhui Jianzhu University, Hefei 230601, People's Republic of China.
J Phys Condens Matter. 2019 Nov 20;31(46):465502. doi: 10.1088/1361-648X/ab36e5. Epub 2019 Jul 30.
Two-dimensional hexagonal boron phosphide presents great potential in applications of electronics and optoelectronics due to its high carrier mobility and moderate band gap. In this work, we investigate the effect of stress and electric field on the electronic properties of hexagonal boron phosphide layers based on first-principles calculations. We find that both the band gap and the carrier effective masses of hexagonal boron phosphide monolayer gradually increase with stress from compression to tension. As for hexagonal boron phosphide bilayer with two stacking orders (AB_B-P and AB_B-B) upon applied electric field, the band gap monotonously increases with the enhancement of electric field for AB_B-P bilayer, while it undergoes a band gap closing and reopening process for AB_B-B bilayer. We employ the tight-binding model to explain the mechanism of different band gap variations of two stacking orders with electric field. Moreover, we discuss the band gap variation of hexagonal boron phosphide bilayer with combined effect of stress and electric field. The investigation here presents an insight into the effective manipulation towards the electronic properties of hexagonal boron phosphide, which will further enable the broader applications of the hexagonal boron phosphide in modern electronic and optoelectronic fields.
二维六方硼磷化物因其高载流子迁移率和适中的带隙，在电子学和光电子学应用中展现出巨大潜力。在这项工作中，我们基于第一性原理计算研究了应力和电场对六方硼磷化物层电子性质的影响。我们发现，六方硼磷化物单层的带隙和载流子有效质量都随着应力从压缩到拉伸而逐渐增加。对于具有两种堆叠顺序（AB_B-P和AB_B-B）的六方硼磷化物双层，在施加电场时，AB_B-P双层的带隙随着电场增强而单调增加，而AB_B-B双层则经历带隙关闭和重新打开的过程。我们采用紧束缚模型来解释两种堆叠顺序在电场作用下不同带隙变化的机制。此外，我们还讨论了应力和电场联合作用下六方硼磷化物双层的带隙变化。这里的研究为有效调控六方硼磷化物的电子性质提供了深入见解，这将进一步推动六方硼磷化物在现代电子和光电子领域的更广泛应用。
