Journal of Materials Science ( IF 3.5 ) Pub Date : 2022-01-18 , DOI: 10.1007/s10853-022-06884-8 Huabing Shu 1
|
In-plane anisotropy of two-dimensional materials remains one of the most attracting properties. By employing first-principles calculations, we systematically explore the electronic, carrier transport, and optical properties of monolayer and bilayer titanium trisulfide (TiS3). They are predicted to be direct semiconductors with eligible bandgap of about 1.4 eV. The two systems have high charge carrier mobility and exhibit highly in-plane anisotropy. The carrier mobility can achieve a large value of 104 cm2 V−1 s−1 for electron and 103 cm2 V−1 s−1 for hole. In addition, significant anisotropies in their optical absorptions are revealed over a broad spectral range from near-infrared to near-ultraviolet light. First bright exciton state can possess a large binding energy larger than 500 meV, and light absorption coefficients are as large as 105 cm−1 in the two systems. These results in monolayer and bilayer are potentially useful for designing their optoelectronic devices.
Graphical abstract
Highly-anisotropic properties of two-dimensional titanium trisulfide (TiS3).
中文翻译：
二维三硫化钛的高度各向异性载流子传输和光学性质
二维材料的面内各向异性仍然是最吸引人的特性之一。通过第一性原理计算，我们系统地探索了单层和双层三硫化钛（TiS 3）的电子、载流子传输和光学性质。预计它们将是符合条件的带隙约为 1.4 eV 的直接半导体。这两个系统具有高电荷载流子迁移率并表现出高度的面内各向异性。载流子迁移率对于电子可以达到10 4 cm 2 V -1 s -1和10 3 cm 2 V -1 s -1 的大值为孔。此外，在从近红外光到近紫外光的宽光谱范围内，揭示了它们的光学吸收的显着各向异性。第一亮激子态可以拥有大于500 meV的大结合能，两个体系的光吸收系数都高达10 5 cm -1。这些单层和双层的结果可能对设计他们的光电器件有用。
图形概要
二维三硫化钛 (TiS 3 ) 的高度各向异性特性。
京公网安备 11010802027423号