Jiang Shujuan, Li Jingyu, Chen Weizhen, Yin Huabing, Zheng Guang-Ping, Wang Yuanxu
Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, China.
Nanoscale. 2020 Mar 14;12(10):5888-5897. doi: 10.1039/c9nr10619g. Epub 2020 Feb 27.
Recently, stable 2D wide-bandgap semiconductors with excellent electronic and photoelectronic properties have attracted much scientific and technological interest. In this study, we predict a novel InTeI monolayer which has a wide bandgap of 2.735 eV and a anisotropic electron mobility as high as 12 137.80 cm V s based on first-principles calculations. With an exfoliating energy lower than that of monolayer phosphorene, it is feasible to synthesize the 2D InTeI monolayer through mechanical exfoliation from their 3D bulk crystals. Remarkably, the monolayer InTeI achieves the indirect-to-direct bandgap transition under a small in-plane uniaxial strain, while a quasi-direct bandgap can be achieved in the InTeI nanosheets with elevated thickness. The InTeI monolayer and nanosheets have suitable band alignments in the visible-light excitation region. In addition, our theoretical simulations determine that 2D InTeI materials exhibit more excellent oxidation resistance than black phosphorene. The results not only identify a novel class of 2D wide-bandgap semiconductors but also demonstrate their potential applications in nanoelectronics and optoelectronics.
近年来，具有优异电子和光电子特性的稳定二维宽带隙半导体引起了广泛的科技关注。在本研究中，基于第一性原理计算，我们预测了一种新型的InTeI单层，其具有2.735 eV的宽带隙和高达12137.80 cm² V⁻¹ s⁻¹的各向异性电子迁移率。由于其剥离能低于单层磷烯，通过从其三维块状晶体进行机械剥离来合成二维InTeI单层是可行的。值得注意的是，单层InTeI在小面内单轴应变下实现了间接带隙到直接带隙的转变，而在厚度增加的InTeI纳米片中可实现准直接带隙。InTeI单层和纳米片在可见光激发区域具有合适的能带排列。此外，我们的理论模拟确定二维InTeI材料比黑磷表现出更优异的抗氧化性。这些结果不仅确定了一类新型的二维宽带隙半导体，还展示了它们在纳米电子学和光电子学中的潜在应用。
