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Title: Electronic transport properties of one dimensional lithium nanowire using density functional theory

Abstract

Single nanowire electrode devices are a unique platform for studying as energy storage devices. Lithium nanowire is of much importance in lithium ion batteries and therefore has received a great deal of attention in past few years. In this paper we investigated structural and electronic transport properties of Li nanowire using density functional theory (DFT) with SIESTA code. Electronic transport properties of Li nanowire are investigated theoretically. The calculations are performed in two steps: first an optimized geometry for Li nanowire is obtained using DFT calculations, and then the transport relations are obtained using NEGF approach. SIESTA and TranSIESTA simulation codes are used in the calculations correspondingly. The electrodes are chosen to be the same as the central region where transport is studied, eliminating current quantization effects due to contacts and focusing the electronic transport study to the intrinsic structure of the material. By varying chemical potential in the electrode regions, an I-V curve is traced which is in agreement with the predicted behavior. Agreement of bulk properties of Li with experimental values make the study of electronic and transport properties in lithium nanowires interesting because they are promising candidates as bridging pieces in nanoelectronics. Transmission coefficient and V-I characteristicmore » of Li nano wire indicates that Li nanowire can be used as an electrode device.« less

Authors:
 [1];  [2];  [3];  [4]
  1. Department of Physics, Govt. P.G. College Solan, Himachal Pradesh, India 173212 (India)
  2. Department of Physics, Govt. P.G. College Banjar, Himachal Pradesh (India)
  3. Department of Physics, Govt. P.G. College Bilaspur, Himachal Pradesh (India)
  4. Department of Physics, Himachal Pradesh University Shimla, Himachal Pradesh, India 171005 (India)
Publication Date:
OSTI Identifier:
22391741
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1661; Journal Issue: 1; Conference: ICCMP 2014: International Conference on Condensed Matter Physics 2014, Shimla (India), 4-6 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; ELECTRIC CONDUCTIVITY; ELECTRODES; LITHIUM; LITHIUM IONS; NANOELECTRONICS; NANOWIRES; POTENTIALS; QUANTIZATION; S CODES

Citation Formats

Thakur, Anil, E-mail: anil-t2001@yahoo.com, Kumar, Arun, Chandel, Surjeet, and Ahluwalia, P. K. Electronic transport properties of one dimensional lithium nanowire using density functional theory. United States: N. p., 2015. Web. doi:10.1063/1.4915422.
Thakur, Anil, E-mail: anil-t2001@yahoo.com, Kumar, Arun, Chandel, Surjeet, & Ahluwalia, P. K. Electronic transport properties of one dimensional lithium nanowire using density functional theory. United States. doi:10.1063/1.4915422.
Thakur, Anil, E-mail: anil-t2001@yahoo.com, Kumar, Arun, Chandel, Surjeet, and Ahluwalia, P. K. 2015. "Electronic transport properties of one dimensional lithium nanowire using density functional theory". United States. doi:10.1063/1.4915422.
@article{osti_22391741,
title = {Electronic transport properties of one dimensional lithium nanowire using density functional theory},
author = {Thakur, Anil, E-mail: anil-t2001@yahoo.com and Kumar, Arun and Chandel, Surjeet and Ahluwalia, P. K.},
abstractNote = {Single nanowire electrode devices are a unique platform for studying as energy storage devices. Lithium nanowire is of much importance in lithium ion batteries and therefore has received a great deal of attention in past few years. In this paper we investigated structural and electronic transport properties of Li nanowire using density functional theory (DFT) with SIESTA code. Electronic transport properties of Li nanowire are investigated theoretically. The calculations are performed in two steps: first an optimized geometry for Li nanowire is obtained using DFT calculations, and then the transport relations are obtained using NEGF approach. SIESTA and TranSIESTA simulation codes are used in the calculations correspondingly. The electrodes are chosen to be the same as the central region where transport is studied, eliminating current quantization effects due to contacts and focusing the electronic transport study to the intrinsic structure of the material. By varying chemical potential in the electrode regions, an I-V curve is traced which is in agreement with the predicted behavior. Agreement of bulk properties of Li with experimental values make the study of electronic and transport properties in lithium nanowires interesting because they are promising candidates as bridging pieces in nanoelectronics. Transmission coefficient and V-I characteristic of Li nano wire indicates that Li nanowire can be used as an electrode device.},
doi = {10.1063/1.4915422},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1661,
place = {United States},
year = 2015,
month = 5
}
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