Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, Yunnan, P. R. China.
School of Microelectronics, Northwestern Polytechnical University, Xi'an 710072, Shaanxi, P. R. China.
Phys Chem Chem Phys. 2023 Apr 26;25(16):11158-11168. doi: 10.1039/d2cp04832a.
Two-dimensional (2D) materials with upright stacking form layered van der Waals heterostructures (vdWHs) are currently believed to be attractive prospects for optoelectronic, photocatalytic, and thermoelectric devices because they can merge the capabilities of distinct 2D materials. Herein, we evaluate the electronic, optical, photocatalytic, and thermoelectric response of model-I and model-II of Ars/SGaInS vdWHs first-principles computations. The energetic, dynamical, and thermal stabilities of these vdWHs suggest great promise in experimental functionality. Model-I and model-II are indirect semiconductors with type-II band alignment and bandgaps of 1.53 eV and 1.86 eV, respectively. The built-in electric field considerably accelerates the transmission of electrons from the Ars layer to the SGaInS layer. Compared to pristine monolayers, both models contain appropriate band edge positions to ensure overall water splitting efficiently. Interestingly, at -8% compressive strain, model-I secures type-III band alignment, which is very advantageous for field-effect transistors. In the visible and ultraviolet zones of the radiating spectrum, the proposed vdWHs significantly improved the absorption spectra, and the biaxial strain also has a considerable impact on optical absorption. The investigated vdWHs have high Seebeck coefficients and substantial electrical conductivities, which contribute to high power factor values, particularly at 700 K. The outcomes specify that our designed Ars/SGaInS vdWHs have a multifunctional character that can perform a better role in optoelectronics, photovoltaics, photocatalysis, tunneling field effect transistors, and thermoelectric devices.
二维（2D）材料以垂直堆叠形式形成层状范德华异质结构（vdWHs），由于可以合并不同 2D 材料的特性，因此被认为是光电、光催化和热电器件的有吸引力的前景。在此，我们通过第一性原理计算评估了 Ars/SGaInS vdWHs 的模型-I 和模型-II 的电子、光学、光催化和热电响应。这些 vdWHs 的能量、动力学和热稳定性表明它们在实验功能方面具有很大的潜力。模型-I 和模型-II 都是间接半导体，具有 II 型能带排列和 1.53 eV 和 1.86 eV 的能带隙。内置电场大大加速了电子从 Ars 层到 SGaInS 层的传输。与原始单层相比，两种模型都包含适当的能带边缘位置，以确保整体水分解效率。有趣的是，在-8%压缩应变下，模型-I 确保了 III 型能带排列，这对场效应晶体管非常有利。在辐射光谱的可见光和紫外区域，所提出的 vdWHs 显著改善了吸收光谱，双轴应变对光学吸收也有很大影响。研究的 vdWHs 具有高 Seebeck 系数和大量的电导率，这有助于高功率因数值，特别是在 700 K 时。结果表明，我们设计的 Ars/SGaInS vdWHs 具有多功能特性，可以在光电、光伏、光催化、隧道场效应晶体管和热电器件中发挥更好的作用。
