Solomenko Anastasiia G, Sahalianov Ihor Y, Radchenko Taras M, Tatarenko Valentyn A
Department of Metallic State Theory, G. V. Kurdyumov Institute for Metal Physics of the N.A.S. of Ukraine, Kyiv, 03142, Ukraine.
Laboratory of Organic Electronics, Department of Science and Technology, Linköping University, 60174, Norrköping, Sweden.
Sci Rep. 2023 Aug 18;13(1):13444. doi: 10.1038/s41598-023-40541-7.
We study the effects of the uniaxial tensile strain and shear deformation as well as their combinations on the electronic properties of single-layer black phosphorene. The evolutions of the strain-dependent band gap are obtained using the numerical calculations within the tight-binding (TB) model as well as the first-principles (DFT) simulations and compared with previous findings. The TB-model-based findings show that the band gap of the strain-free phosphorene agrees with the experimental value and linearly depends on both stretching and shearing: increases (decreases) as the stretching increases (decreases), whereas gradually decreases with increasing the shear. A linear dependence is less or more similar as compared to that obtained from the ab initio simulations for shear strain, however disagrees with a non-monotonic behaviour from the DFT-based calculations for tensile strain. Possible reasons for the discrepancy are discussed. In case of a combined deformation, when both strain types (tensile/compression + shear) are loaded simultaneously, their mutual influence extends the realizable band gap range: from zero up to the values respective to the wide-band-gap semiconductors. At a switched-on combined strain, the semiconductor-semimetal phase transition in the phosphorene is reachable at a weaker (strictly non-destructive) strain, which contributes to progress in fundamental and breakthroughs.
我们研究了单轴拉伸应变和剪切变形及其组合对单层黑磷烯电子性质的影响。利用紧束缚（TB）模型中的数值计算以及第一性原理（DFT）模拟得到了应变依赖带隙的演变，并与先前的研究结果进行了比较。基于TB模型的研究结果表明，无应变磷烯的带隙与实验值相符，并且线性依赖于拉伸和剪切：随着拉伸增加（减少）而增加（减少），而随着剪切增加逐渐减小。与从剪切应变的从头算模拟得到的线性依赖相比，二者或多或少相似，然而与基于DFT计算的拉伸应变的非单调行为不一致。讨论了差异的可能原因。在组合变形的情况下，当两种应变类型（拉伸/压缩+剪切）同时加载时，它们的相互影响扩展了可实现的带隙范围：从零到宽带隙半导体相应的值。在开启组合应变时，磷烯中的半导体-半金属相变在较弱（严格无损）应变下即可实现，这有助于取得基础性进展和突破。
