Department of Physics, Ferdowsi University of Mashhad, Mashhad, Iran.
Sci Rep. 2023 Jun 17;13(1):9849. doi: 10.1038/s41598-023-37099-9.
In this paper, we use tight-binding approximation and linear response theory to study the electronic and optical properties of strained monolayer boron-phosphide (h-BP). Compared with the previous DFT study and adding on-site energy variation to the Hamiltonian, we propose a theoretical approach to investigate the strain effects on the electronic and optical properties of the h-BP. Applying tensile strain increases the gap while compressive strain reduces it as the maximum and minimum of the gap are 1.45 eV and 1.14 eV respectively and are related to the biaxial strain. Also, we investigate the optical conductivity and electron energy loss spectrum (EELS) of the pristine and strained h-BP. The absorption peak of the [Formula: see text] appears in energy about 4 eV but applying strain shifts the peak's energy. Optical properties of pristine h-BP are isotopic and biaxial strain preserves this isotropy, but uniaxial strain exerts anisotropic behavior in the system.
在本文中，我们使用紧束缚近似和线性响应理论研究了应变单层硼磷化物（h-BP）的电子和光学性质。与之前的 DFT 研究相比，并在哈密顿量中添加局域能量变化，我们提出了一种理论方法来研究应变对 h-BP 的电子和光学性质的影响。施加拉伸应变会增加能隙，而压缩应变会减小能隙，因为能隙的最大值和最小值分别为 1.45eV 和 1.14eV，与双轴应变有关。此外，我们还研究了原始和应变 h-BP 的光学电导率和电子能量损失谱（EELS）。[Formula: see text]的吸收峰出现在约 4eV 的能量，但施加应变会改变峰的能量。原始 h-BP 的光学性质是各向同性的，双轴应变保持这种各向同性，但单轴应变在系统中表现出各向异性。
