论文标题
单轴应变诱导的电子特性改变MOS $ _2 $单层
Uniaxial Strain-Induced Electronic Properties Alteration of MoS$_2$ Monolayer
论文作者
论文摘要
由于其应变调整的电子和光学特性，二硫化钼（MOS $ _2 $）引起了人们的兴趣，使其成为应变工程设备中应用的有前途的候选人。在这项研究中，我们研究了使用第一原理计算单轴菌株对MOS $ _2 $单层电子特性的影响。结果表明，K -K直接向-K间接带隙跃迁的交叉发生在1.743％的菌株中。此外，在Valence频带最大值和最小传导带的MO-4D和S-3P轨道的修饰带隙和状态（DOS）之间观察到了强相关性。沿着A-结晶轴的单轴应变调整的原子间距离不仅会以不同的速率改变带隙，而且会影响MO-4D轨道和可能的电子过渡的DOS。这项研究阐明了二维MOS2单层的电子结构修饰的机制，这可能会影响Intervalley跃迁。
Molybdenum disulfide (MoS$_2$) has attracted interest owing to its strain-tuned electronic and optical properties, making it a promising candidate for applications in strain engineering devices. In this study, we investigate the effect of uniaxial strain on the electronic properties of MoS$_2$ monolayer using first-principles calculations. Results show that a crossover of the K-K direct to -K indirect bandgap transitions occur at a strain of 1.743%. Moreover, a strong correlation is observed between the modified bandgap and the density of states (DOS) of the Mo-4d and S-3p orbitals at the valence band maximum and conduction band minimum. The uniaxial strain-tuned interatomic distance along the a-crystallographic axis does not only alter the bandgap at different rates but also affects the DOS of the Mo-4d orbital and possible electronic transitions. This study clarifies the mechanism of the electronic structural modification of two-dimensional MoS2 monolayer, which may affect intervalley transitions.
