Adsorption and Diffusion Energies Calculation of Sodium Ion Battery using GeTe Anode : A Density Functional Theory Study

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Published: Dec 28, 2024
DOI: https://doi.org/10.62755/greensusmater.2024.1.2.57-62
Keywords:
Sodium Battery, Germanium Telluride (GeTe), DFT, adsorption, Diffusion, Puckered

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Septia Eka Marsha Putra
Department of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Sumatera, Jalan Terusan Ryacudu, Way Hui, Jati Agung, South Lampung 35365, Indonesia
Fathan Akbar Nur Habibi
Department of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Sumatera, Jalan Terusan Ryacudu, Way Hui, Jati Agung, South Lampung 35365, Indonesia
Daniel Hasiholan Simatupang
Department of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Sumatera, Jalan Terusan Ryacudu, Way Hui, Jati Agung, South Lampung 35365, Indonesia
Amrina Mustaqim
Department of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Sumatera, Jalan Terusan Ryacudu, Way Hui, Jati Agung, South Lampung 35365, Indonesia

Abstract

Sodium batteries are the most potential candidates for future and green energies storage systems. However, there are problems with structural instability in the electrodes, which affect battery performance. Therefore, this study investigated the adsorption and diffusion mechanisms at the anode using a phase puckered Germanium Telluride (GeTe) monolayer structure. Density functional theory (DFT) calculations show that the Na-adsorbed hollow Te-Te structure is the most stable adsorption configuration (-1.25 eV). In the diffusion scheme, Na atoms move through the hollow Te-Te (initial state) followed by the hollow Ge-Ge (transition state), then to the hollow Te-Te (final state). The diffusion mechanism that occurs has lowest energy of 0.09 × 10-4 eV. These results suggest that the phase puckered GeTe monolayer has the potential as a high-performance sodium battery anode.

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How to Cite
Putra, S. E. M., Habibi, F. A. N., Simatupang, D. H., & Mustaqim, A. (2024). Adsorption and Diffusion Energies Calculation of Sodium Ion Battery using GeTe Anode : A Density Functional Theory Study. Greensusmater, 1(2), 57–62. https://doi.org/10.62755/greensusmater.2024.1.2.57-62
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Vol. 1 No. 2 (2024): December
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