TY - JOUR
T1 - Effects of lithium on the electronic properties of porous Ge as anode material for batteries
AU - Sosa, Akari Narayama
AU - González, Israel
AU - Trejo, Alejandro
AU - Miranda, Álvaro
AU - Salazar, Fernando
AU - Cruz-Irisson, Miguel
N1 - Publisher Copyright:
© 2020 Wiley Periodicals LLC
PY - 2020/12/5
Y1 - 2020/12/5
N2 - Recently, the need of improvement of energy storage has led to the development of Lithium batteries with porous materials as electrodes. Porous Germanium (pGe) has shown promise for the development of new generation Li-ion batteries due to its excellent electronic, and chemical properties, however, the effect of lithium in its properties has not been studied extensively. In this contribution, the effect of surface and interstitial Li on the electronic properties of pGe was studied using a first-principles density functional theory scheme. The porous structures were modeled by removing columns of atoms in the [001] direction and the surface dangling bonds were passivated with H atoms, and then replaced with Li atoms. Also, the effect of a single interstitial Li in the Ge was analyzed. The transition state and the diffusion barrier of the Li in the Ge structure were studied using a quadratic synchronous transit scheme.
AB - Recently, the need of improvement of energy storage has led to the development of Lithium batteries with porous materials as electrodes. Porous Germanium (pGe) has shown promise for the development of new generation Li-ion batteries due to its excellent electronic, and chemical properties, however, the effect of lithium in its properties has not been studied extensively. In this contribution, the effect of surface and interstitial Li on the electronic properties of pGe was studied using a first-principles density functional theory scheme. The porous structures were modeled by removing columns of atoms in the [001] direction and the surface dangling bonds were passivated with H atoms, and then replaced with Li atoms. Also, the effect of a single interstitial Li in the Ge was analyzed. The transition state and the diffusion barrier of the Li in the Ge structure were studied using a quadratic synchronous transit scheme.
KW - Li-ion batteries
KW - density functional theory
KW - electronic properties
KW - porous germanium
KW - transition state
UR - http://www.scopus.com/inward/record.url?scp=85090939850&partnerID=8YFLogxK
U2 - 10.1002/jcc.26421
DO - 10.1002/jcc.26421
M3 - Artículo
C2 - 32936470
AN - SCOPUS:85090939850
SN - 0192-8651
VL - 41
SP - 2653
EP - 2662
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 31
ER -