Li Jiabin, Yang Nan, Fan Zenghui, Wang Jiang, Lei Yinghang
College of Electronics and Information, Xi'an Polytechnic University, Xian, People's Republic of China.
J Mol Model. 2025 Jan 13;31(2):43. doi: 10.1007/s00894-024-06268-6.
The two-dimensional graphene/MoTe heterostructure holds extensive potential applications in optoelectronic devices, sensors, and catalysts. To expand its optical applications, this study systematically investigates the adsorption stability of metal atoms (Au, Pt, Pd, and Fe) on the graphene/MoTe and their influence on its optoelectronic properties employing first-principles methods. The findings indicate that after the adsorption of Au and Pd, the structure retains its direct bandgap properties, while the adsorption of Pt and Fe exhibits indirect bandgap characteristics. The work functions for all adsorbed structures are lower compared to the pristine graphene/MoTe. The total density of states is primarily derived from the C-2p, Mo-4d, Te-5p orbitals, as well as the d and s orbitals of the adsorbed atoms. The pristine graphene/MoTe exhibits significant absorption in the ultraviolet range. Once graphene/MoTe is adsorbed by metal atoms, it can significantly enhance the optical absorption across the spectrum from infrared to ultraviolet light. These findings provide important theoretical guidance for regulating the application of graphene/MoTe in optoelectronics and related fields.
All analyses are grounded in density functional theory first principles and computed using CASTEP. Graphene/MoTe consists of 4 × 4 × 1 single-layer, graphene single layer, and 3 × 3 × 1 single-layer MoTe. To prevent interactions between neighboring unit cells, a 20 Å vacuum space in the z-direction is employed. The electronic exchange-correlation interactions are treated using the Perdew-Burke-Ernzerhof functional within the framework of the generalized gradient approximation. Van der Waals (vdW) interactions are incorporated using the vdW correction function proposed by Grimme, which effectively describes vdW interactions. During the simulation, the cutoff energy for plane wave expansion is set to 420 eV, and the k-point grid is set to 4 × 4 × 1. The atomic displacement convergence standard is 0.002 Å, the internal stress convergence standard is 0.1GPa, and the interaction force convergence standard between atoms is 0.05 eV/Å. The convergence threshold for the iteration precision is set to ensure that the total energy for each atom is not less than 2 × 10 eV/atom.
二维石墨烯/MoTe异质结构在光电器件、传感器和催化剂等领域具有广泛的潜在应用。为了拓展其光学应用，本研究采用第一性原理方法系统地研究了金属原子（Au、Pt、Pd和Fe）在石墨烯/MoTe上的吸附稳定性及其对光电子性质的影响。研究结果表明，吸附Au和Pd后，结构保留其直接带隙特性，而吸附Pt和Fe则表现出间接带隙特征。与原始石墨烯/MoTe相比，所有吸附结构的功函数都更低。态密度主要来自C-2p、Mo-4d、Te-5p轨道以及吸附原子的d和s轨道。原始石墨烯/MoTe在紫外范围内表现出显著吸收。一旦石墨烯/MoTe被金属原子吸附，它可以显著增强从红外到紫外光的光谱范围内的光吸收。这些发现为调控石墨烯/MoTe在光电子学及相关领域的应用提供了重要的理论指导。
所有分析均基于密度泛函理论第一性原理，并使用CASTEP进行计算。石墨烯/MoTe由4×4×1单层石墨烯和3×3×1单层MoTe组成。为了防止相邻晶胞之间的相互作用，在z方向采用20 Å的真空空间。电子交换关联相互作用在广义梯度近似框架内使用Perdew-Burke-Ernzerhof泛函进行处理。范德华（vdW）相互作用采用Grimme提出的vdW校正函数进行合并，该函数有效地描述了vdW相互作用。在模拟过程中，平面波展开的截止能量设置为420 eV，k点网格设置为4×4×1。原子位移收敛标准为0.002 Å，内应力收敛标准为0.1GPa，原子间相互作用力收敛标准为0.05 eV/Å。迭代精度的收敛阈值设置为确保每个原子的总能量不低于2×10 eV/原子。
