Khang Pham Dinh, Davoudiniya Masoumeh, Phuong Le Thi Thu, Phong Tran Cong, Yarmohammadi Mohsen
Laboratory of Applied Physics, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam and Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam.
Department of Energy Engineering and Physics, Amirkabir University of Technology, 14588 Tehran, Iran.
Phys Chem Chem Phys. 2019 Jul 10;21(27):15133-15141. doi: 10.1039/c9cp01833f.
In this paper, we have concentrated on the orbital and hybridization effects induced by applied triaxial strain on the interband optical conductivity (IOC) of phosphorene using a two-band Hamiltonian model, linear response theory and the Kubo formula. In particular, we study the dependence of the electronic band structure and of the IOC of a phosphorene single layer on the modulus and direction of the applied triaxial strain. The triaxial strain is included in a model through the introduction of strain-dependent hopping parameters using the Harrison rule. Among the various configurations for applying the triaxial strain, considerable findings are presented here in three classes: (i) uniform, (ii) in-plane uniform and (iii) non-uniform triaxial strain. The main consequence of applying triaxial strain is that of increasing and decreasing the band gap depending on the considered class of study, resulting in a blue shift and red shift of the interband optical transitions, respectively. Our results show that a pure blue shift independent of the strain modulus as well as strain sign (tensile or compressive) emerges when applying non-uniform triaxial strain. The overall feature of our outcomes is tailoring the edge-dependent optical responses of phosphorene in the presence of triaxial strain, which provides the required conditions of tuning the optical properties of phosphorene for future experimental research.
在本文中，我们使用双带哈密顿模型、线性响应理论和久保公式，着重研究了施加的三轴应变对磷烯带间光导率（IOC）所产生的轨道和杂化效应。具体而言，我们研究了磷烯单层的电子能带结构和IOC对施加的三轴应变的模量和方向的依赖性。通过使用哈里森规则引入与应变相关的跳跃参数，将三轴应变纳入模型。在施加三轴应变的各种配置中，本文给出了三类重要发现：（i）均匀的，（ii）面内均匀的，以及（iii）非均匀三轴应变。施加三轴应变的主要结果是，根据所考虑的研究类别，带隙会增大或减小，分别导致带间光跃迁的蓝移和红移。我们的结果表明，施加非均匀三轴应变时会出现与应变模量以及应变符号（拉伸或压缩）无关的纯蓝移。我们研究结果的总体特征是，在存在三轴应变的情况下调整磷烯的边缘相关光学响应，这为未来的实验研究提供了调整磷烯光学性质所需的条件。
