Galicia Hernandez Jose Mario, Sanchez Jonathan Guerrero, Fernandez Escamilla Hector Noe, Cocoletzi Gregorio Hernandez, Takeuchi Noboru
Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, Apartado Postal 14, Ensenada, Baja California, 22800, Mexico.
Instituto de Física ‛Ing. Luis Rivera Terrazas', Benemérita Universidad Autónoma de Puebla, Av. San Claudio y Blvd. 18 Sur, Puebla, 72570, Mexico.
J Phys Condens Matter. 2021 Apr 20;33(17). doi: 10.1088/1361-648X/abdd62.
Using first-principles calculations, we have studied the band-gap modulation as function of applied strain in black phosphorene (BP). Dynamical stability has been assessed as well. Three cases have been considered, in the first and second, the strain was applied uniaxially, in the- and-axis, separately. In the third, an isotropic in-plane strain was analyzed. Different strain percentages have been considered, ranging from 4% to 20%. The evolution of the band-gap is studied by using standard DFT and the GWapproach. The band-gap increases for small strains but then decreases for higher strains. A change in electronic behavior also takes place: the strained systems change from direct to indirect band-gap semiconductor, which is explained in terms of theand-orbitals overlap. Our study shows that BP is a system with a broad range of applications: in band-gap engineering, or as part of van der Waals heterostructures with materials of larger lattice parameters. Its stability, and direct band-gap behavior are not affected for less than 16% of uniaxial and biaxial strain. Our findings show that phosphorene could be deposited in a large number of substrates without losing its semiconductor behavior.
通过第一性原理计算，我们研究了黑磷（BP）中带隙随外加应变的调制情况。同时也评估了动力学稳定性。考虑了三种情况，在第一种和第二种情况中，应变分别沿 - 轴和轴单轴施加。在第三种情况中，分析了面内各向同性应变。考虑了从4%到20%的不同应变百分比。通过使用标准密度泛函理论（DFT）和GW方法研究带隙的演变。小应变时带隙增大，但大应变时带隙减小。电子行为也发生了变化：应变系统从直接带隙半导体转变为间接带隙半导体，这可以根据和轨道重叠来解释。我们的研究表明，黑磷是一个具有广泛应用的体系：可用于带隙工程中，或作为具有较大晶格参数材料的范德华异质结构的一部分。对于小于16%的单轴和双轴应变，其稳定性和直接带隙行为不受影响。我们的研究结果表明，磷烯可以沉积在大量衬底上而不丧失其半导体行为。
