Septia E. M. Putra, Nadya Amalia, Sasfan A. Wella
We calculate the adsorption energy (Eads) of Na atom on two-dimensional (2D) germanium telluride to determine the most stable configuration of the Na adsorption. It is found that for both sides, the Ge-and Te-sides, the hollow configurations demonstrate the highest stability, i.e. Eads = -1.155 eV and -1.298 eV, respectively. We further investigate the Na diffusion on the surface by using nudged elastic band (NEB) method. The most stable adsorption geometry of each side of the surface is set to be the initial and the final states. We evaluate some possible transition states to find the most favorable diffusion pathway. The lowest Na diffusion barriers on the Ge-and Te-sides of the surface are 64 and 119 meV, respectively, indicating that both sides of the surface are appropriate for Na diffusion. © 2023 Author(s).
Engineering Physics Institut Teknologi Sumatera (ITERA), Lampung, 35365, Indonesia; Research Center for Quantum Physics, National Research and Innovation Agency, Tangerang Selatan, 15314, Indonesia
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