TY - JOUR
T1 - Exploring the electronic and mechanical properties of lithium-decorated silicon carbide nanowires for energy storage
AU - Gonzalez, Mario
AU - Salazar, Fernando
AU - Trejo, Alejandro
AU - Miranda, Álvaro
AU - Nava, Rocío
AU - Pérez, Luis Antonio
AU - Cruz-Irisson, Miguel
N1 - Publisher Copyright:
© 2023
PY - 2023/6
Y1 - 2023/6
N2 - The high chemical stability of silicon carbide (SiC) is attractive to inhibit unwanted side chemical reaction and prolongate the cyclability performance of lithium ion batteries anodes. However, SiC has high surface lithiation energy barrier due to its intrinsic nature and the low electrical conductivity limited the application in this area. The surface modification of SiC is an alternative to boost the lithiation–delithiation kinetics. Hydrogen incorporation on SiC surface is extensively used in semiconductor industry to passivate electrically active centers. In this work, we present a theoretical study of the effect of surface lithium (Li) atoms on the electronic and mechanical properties of hydrogen passivated SiC nanowires (H-SiCNWs) with zinc-blende structure. The results show that the adsorption of Li on the carbon (C) atoms at the surface of the nanowire introduces new electronic states within the former band gap of the H-SiCNWs, whose main contribution comes from the C and silicon (Si) atoms in the valence and conduction bands, respectively. Moreover, the number of new bands within the former band gap increases as a function of the concentration of Li atoms and the systems remain as intrinsic semiconductors up to the maximum Li concentrations. The formation energy reveals that the stability of the nanowires increases when the concentration of Li atoms augments. Moreover, the values of the open circuit voltage are found between 1.6 and 1.9 V for all studied concentrations of Li atoms and morphologies. The charge population analysis indicates that the Li atoms give up charge to the C ones resulting in ionic bonds. On the other hand, the Young modulus of the H-SiCNWs increases when their diameter augments and their values are lower than that of the bulk SiC. Besides, the Young modulus slightly diminishes when the concentration of Li grows, then the mechanical resistance could offer a large useful life of the electrode. Finally, the maximum theoretical storage capacity values indicate that the SiC nanowires (SiCNWs) are good potential anodic materials for rechargeable Li-ion batteries.
AB - The high chemical stability of silicon carbide (SiC) is attractive to inhibit unwanted side chemical reaction and prolongate the cyclability performance of lithium ion batteries anodes. However, SiC has high surface lithiation energy barrier due to its intrinsic nature and the low electrical conductivity limited the application in this area. The surface modification of SiC is an alternative to boost the lithiation–delithiation kinetics. Hydrogen incorporation on SiC surface is extensively used in semiconductor industry to passivate electrically active centers. In this work, we present a theoretical study of the effect of surface lithium (Li) atoms on the electronic and mechanical properties of hydrogen passivated SiC nanowires (H-SiCNWs) with zinc-blende structure. The results show that the adsorption of Li on the carbon (C) atoms at the surface of the nanowire introduces new electronic states within the former band gap of the H-SiCNWs, whose main contribution comes from the C and silicon (Si) atoms in the valence and conduction bands, respectively. Moreover, the number of new bands within the former band gap increases as a function of the concentration of Li atoms and the systems remain as intrinsic semiconductors up to the maximum Li concentrations. The formation energy reveals that the stability of the nanowires increases when the concentration of Li atoms augments. Moreover, the values of the open circuit voltage are found between 1.6 and 1.9 V for all studied concentrations of Li atoms and morphologies. The charge population analysis indicates that the Li atoms give up charge to the C ones resulting in ionic bonds. On the other hand, the Young modulus of the H-SiCNWs increases when their diameter augments and their values are lower than that of the bulk SiC. Besides, the Young modulus slightly diminishes when the concentration of Li grows, then the mechanical resistance could offer a large useful life of the electrode. Finally, the maximum theoretical storage capacity values indicate that the SiC nanowires (SiCNWs) are good potential anodic materials for rechargeable Li-ion batteries.
KW - Anodes
KW - Density Functional Theory
KW - Lithium ion batteries
KW - SiC nanowires
UR - http://www.scopus.com/inward/record.url?scp=85147957681&partnerID=8YFLogxK
U2 - 10.1016/j.est.2023.106840
DO - 10.1016/j.est.2023.106840
M3 - Artículo
AN - SCOPUS:85147957681
SN - 2352-152X
VL - 62
JO - Journal of Energy Storage
JF - Journal of Energy Storage
M1 - 106840
ER -