Lithium effects on the mechanical and electronic properties of germanium nanowires

A. González-Macías, F. Salazar, A. Miranda, A. Trejo-Baños, L. A. Pérez, E. Carvajal, M. Cruz-Irisson

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

© 2018 IOP Publishing Ltd. Semiconductor nanowire arrays promise rapid development of a new generation of lithium (Li) batteries because they can store more Li atoms than conventional crystals due to their large surface areas. During the charge-discharge process, the electrodes experience internal stresses that fatigue the material and limit the useful life of the battery. The theoretical study of electronic and mechanical properties of lithiated nanowire arrays allows the designing of electrode materials that could improve battery performance. In this work, we present a density functional theory study of the electronic band structure, formation energy, binding energy, and Young's modulus (Y) of hydrogen passivated germanium nanowires (H-GeNWs) grown along the [111] and [001] crystallographic directions with surface and interstitial Li atoms. The results show that the germanium nanowires (GeNWs) with surface Li atoms maintain their semiconducting behavior but their energy gap size decreases when the Li concentration grows. In contrast, the GeNWs can have semiconductor or metallic behavior depending on the concentration of the interstitial Li atoms. On the other hand, Y is an indicator of the structural changes that GeNWs suffer due to the concentration of Li atoms. For surface Li atoms, Y stays almost constant, whereas for interstitial Li atoms, the Y values indicate important structural changes in the GeNWs.
Original languageAmerican English
JournalNanotechnology
DOIs
StatePublished - 20 Feb 2018

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Germanium
Lithium
Electronic properties
Nanowires
Mechanical properties
Atoms
Semiconductor materials
Electrodes
Lithium batteries
Binding energy
Band structure
Density functional theory
Hydrogen
Residual stresses
Energy gap
Elastic moduli
Fatigue of materials
Crystals

Cite this

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title = "Lithium effects on the mechanical and electronic properties of germanium nanowires",
abstract = "{\circledC} 2018 IOP Publishing Ltd. Semiconductor nanowire arrays promise rapid development of a new generation of lithium (Li) batteries because they can store more Li atoms than conventional crystals due to their large surface areas. During the charge-discharge process, the electrodes experience internal stresses that fatigue the material and limit the useful life of the battery. The theoretical study of electronic and mechanical properties of lithiated nanowire arrays allows the designing of electrode materials that could improve battery performance. In this work, we present a density functional theory study of the electronic band structure, formation energy, binding energy, and Young's modulus (Y) of hydrogen passivated germanium nanowires (H-GeNWs) grown along the [111] and [001] crystallographic directions with surface and interstitial Li atoms. The results show that the germanium nanowires (GeNWs) with surface Li atoms maintain their semiconducting behavior but their energy gap size decreases when the Li concentration grows. In contrast, the GeNWs can have semiconductor or metallic behavior depending on the concentration of the interstitial Li atoms. On the other hand, Y is an indicator of the structural changes that GeNWs suffer due to the concentration of Li atoms. For surface Li atoms, Y stays almost constant, whereas for interstitial Li atoms, the Y values indicate important structural changes in the GeNWs.",
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Lithium effects on the mechanical and electronic properties of germanium nanowires. / González-Macías, A.; Salazar, F.; Miranda, A.; Trejo-Baños, A.; Pérez, L. A.; Carvajal, E.; Cruz-Irisson, M.

In: Nanotechnology, 20.02.2018.

Research output: Contribution to journalArticle

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AU - Miranda, A.

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AU - Pérez, L. A.

AU - Carvajal, E.

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