Surface Li effects on the electronic properties of GaAs nanowires: A first principles approach
Por:
Jimenez-Sanchez, Ricardo, Perez-Figueroa, Sara E., Trejo-Banos, Alejandro, Miranda, Alvaro, Salazar, Fernando, Cruz-Irisson, Miguel
Publicada:
1 jun 2023
Ahead of Print:
1 mar 2023
Resumen:
The quest for the improvement of Li-Ion batteries has directed attention
towards semiconductor nanostructures, like nanowires. However, the
surface interactions and effects of Li on the electronic properties of
these nano-stcrutures has been less explored. Especially the possible
modifications to the properties of GaAs nanowires that arise from having
Li on its surface have been seldom studied. In this work, we employed
Density Functional Theory to study the effects of surface Li on the
electronic properties of H passivated GaAs nanowires grown along the
[111] direction. To determinate the isolated effects of Li on either
surface Ga or As, only Li bonded to either Ga[GaAsNW_Ga-Li] or
As[GaAsNW_As-Li] were considered, and up to 6 Li were placed on the
respective nanowire surfaces. The results indicate that the energy gap
is a function of the Li concentration, the nanowire diameter and the
placement of Li on the nanowire surface. The binding energy is
independent of the number of Li on the nanowire surface, where the
GaAsNW_Ga-Li has slower binding energies compared to the GaAsNW_As-Li,
but the binding energies and band gaps in both cases are high, which
would hinder the application of these nanowires in Li ion batteries.
Filiaciones:
Jimenez-Sanchez, Ricardo:
Instituto Politécnico Nacional, ESIME Culhuacan, Av. Santa Ana 1000 col., San Francisco Culhuacan, 04440 CDMX, Mexico
Perez-Figueroa, Sara E.:
Laboratorio de Fisicoquímica Analítica, Unidad de Investigación Multidisciplinaria, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuautitlán Izcalli, Edo. Méx.54700, Mexico
Trejo-Banos, Alejandro:
Instituto Politécnico Nacional, ESIME Culhuacan, Av. Santa Ana 1000 col., San Francisco Culhuacan, 04440 CDMX, Mexico
Miranda, Alvaro:
Instituto Politécnico Nacional, ESIME Culhuacan, Av. Santa Ana 1000 col., San Francisco Culhuacan, 04440 CDMX, Mexico
Salazar, Fernando:
Instituto Politécnico Nacional, ESIME Culhuacan, Av. Santa Ana 1000 col., San Francisco Culhuacan, 04440 CDMX, Mexico
Cruz-Irisson, Miguel:
Instituto Politécnico Nacional, ESIME Culhuacan, Av. Santa Ana 1000 col., San Francisco Culhuacan, 04440 CDMX, Mexico
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