Bafekry A, Fadlallah M M, Faraji M, Khan S Hasan, Jappor H R, Shokri Babak, Ghergherehchi M, Chang Gap Soo
Department of Physics, Shahid Beheshti University, 19839-63113, Tehran, Iran.
Department of Physics, Faculty of Science, Benha University, 13518 Benha, Egypt.
Phys Chem Chem Phys. 2024 Apr 3;26(14):11056-11063. doi: 10.1039/d3cp05360a.
In this work, employing first-principles calculations, we systematically investigate the atomic structure and electronic and optical properties of the AgTe monolayer, as well as the impact of alkali metal (Li, Na, K) and alkaline earth metal (Be, Mg, Ca) atoms decoration. The AgTe monolayer exhibits metallic characteristics. When Li, Na, K, and Mg atoms are decorated on the AgTe monolayer, the decorated AgTe monolayers are dynamically stable. In contrast, with Be and Ca atoms, the decorated structures are found to be dynamically unstable. Interestingly, the decoration of Li, Na, and K atoms into the AgTe monolayer can open the band gaps in the decorated Li-, Na- and K-AgTe monolayers around the Fermi level, leading to the actualization of metal-to-semiconductor transitions. In contrast, the decorated Mg-AgTe monolayer maintains its metallic characteristic. The highest electron and hole mobilities are achieved in the Na-AgTe monolayer among the decorated structures, suggesting the applicability of this structure in photovoltaic applications. The optical study shows that Li-, Na- and K-decorated AgTe monolayers have improved light absorption in the visible light region. Consequently, our findings shed light on the decoration of these 2D material monolayers and can potentially enhance and motivate studies in producing these monolayers for current nanodevices and future applications.
在这项工作中，我们采用第一性原理计算方法，系统地研究了AgTe单层的原子结构、电子和光学性质，以及碱金属（Li、Na、K）和碱土金属（Be、Mg、Ca）原子修饰的影响。AgTe单层表现出金属特性。当Li、Na、K和Mg原子修饰在AgTe单层上时，修饰后的AgTe单层是动态稳定的。相比之下，对于Be和Ca原子，发现修饰后的结构是动态不稳定的。有趣的是，将Li、Na和K原子修饰到AgTe单层中，可以在费米能级附近打开修饰后的Li -、Na -和K - AgTe单层的带隙，导致实现金属到半导体的转变。相比之下，修饰后的Mg - AgTe单层保持其金属特性。在修饰后的结构中，Na - AgTe单层实现了最高的电子和空穴迁移率，表明这种结构在光伏应用中的适用性。光学研究表明，Li -、Na -和K -修饰的AgTe单层在可见光区域具有增强的光吸收。因此，我们的研究结果为这些二维材料单层的修饰提供了启示，并有可能加强和推动有关为当前纳米器件及未来应用制备这些单层的研究。
