TY - JOUR
T1 - Tunable electronic properties of silicon nanowires as sodium-battery anodes
AU - Arellano, Lucia Guadalupe
AU - Salazar, Fernando
AU - Miranda, Álvaro
AU - Trejo, Alejandro
AU - Pérez, Luis Antonio
AU - Nakamura, Jun
AU - Cruz-Irisson, Miguel
N1 - Publisher Copyright:
© 2022 John Wiley & Sons Ltd.
PY - 2022/10/10
Y1 - 2022/10/10
N2 - Although materials for lithium-ion batteries have been extensively studied, alternatives such as sodium-ion batteries have acquired a renewed interest due to the abundance of Na compared to Li. However, the investigation of new materials for Na battery anodes is still in progress. In this work, a density functional study of the electronic properties of hydrogen passivated silicon nanowires (H-SiNWs) with interstitial Na atoms is presented. The studied H-SiNWs are grown along the [001] crystallographic direction and have a diameter close to 2.5 nm. Moreover, from 1 to 12 interstitial Na atoms per H-SiNW unit cell were considered. The results reveal that the former semiconducting nanowires become metallic for all the Na concentrations, even for the case of a single Na atom. The formation energy diminishes as a function of the concentration of Na atoms, revealing a loss of energetic stability since the size of the Na atoms strongly modify the Si-Si bonds. Moreover, when the Na atoms are removed from the metallic sodiated H-SiNW and relaxed again, for concentrations between 1 and 8 Na atoms, the resulting structure corresponds to the original H-SiNW one, indicating that the Na insertion/extraction process is a reversible one. In contrast, for concentrations between 10 and 12 Na atoms, the structure that results from removing of these Na atoms has a different atomic arrangement, in comparison with the initial H-SiNW, and also smaller band gap. These results open the possibility to consider the H-SiNWs as potential anodic materials in sodium rechargeable batteries.
AB - Although materials for lithium-ion batteries have been extensively studied, alternatives such as sodium-ion batteries have acquired a renewed interest due to the abundance of Na compared to Li. However, the investigation of new materials for Na battery anodes is still in progress. In this work, a density functional study of the electronic properties of hydrogen passivated silicon nanowires (H-SiNWs) with interstitial Na atoms is presented. The studied H-SiNWs are grown along the [001] crystallographic direction and have a diameter close to 2.5 nm. Moreover, from 1 to 12 interstitial Na atoms per H-SiNW unit cell were considered. The results reveal that the former semiconducting nanowires become metallic for all the Na concentrations, even for the case of a single Na atom. The formation energy diminishes as a function of the concentration of Na atoms, revealing a loss of energetic stability since the size of the Na atoms strongly modify the Si-Si bonds. Moreover, when the Na atoms are removed from the metallic sodiated H-SiNW and relaxed again, for concentrations between 1 and 8 Na atoms, the resulting structure corresponds to the original H-SiNW one, indicating that the Na insertion/extraction process is a reversible one. In contrast, for concentrations between 10 and 12 Na atoms, the structure that results from removing of these Na atoms has a different atomic arrangement, in comparison with the initial H-SiNW, and also smaller band gap. These results open the possibility to consider the H-SiNWs as potential anodic materials in sodium rechargeable batteries.
KW - DFT
KW - silicon nanowires
KW - sodium-ion batteries
UR - http://www.scopus.com/inward/record.url?scp=85134056998&partnerID=8YFLogxK
U2 - 10.1002/er.8378
DO - 10.1002/er.8378
M3 - Artículo
AN - SCOPUS:85134056998
SN - 0363-907X
JO - International Journal of Energy Research
JF - International Journal of Energy Research
ER -