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A comparative study of electronic and thermoelectric properties of bulk, 2D sheet and 1D wire of Silicon: an ab-initio study

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Main Authors: Joshi, H., Rai, D. P., Sandeep, Shankar, A., Patra, P. K., Thapa, R. K.
Other Authors: dibyaprakashrai@gmail.com
Format: Article
Language:English
Published: Universiti Malaysia Perlis (UniMAP) 2017
Subjects:
Thermoelectric properties
1D atomic silicon
2D sheet silicon
FP-LAPW
DFT
Becke-Johnson exchange potential
BoltzTraP.
Online Access:http://dspace.unimap.edu.my:80/xmlui/handle/123456789/49932
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spelling my.unimap-499322017-11-21T01:19:59Z A comparative study of electronic and thermoelectric properties of bulk, 2D sheet and 1D wire of Silicon: an ab-initio study Joshi, H. Rai, D. P. Sandeep Shankar, A. Patra, P. K. Thapa, R. K. dibyaprakashrai@gmail.com Thermoelectric properties 1D atomic silicon 2D sheet silicon FP-LAPW DFT Becke-Johnson exchange potential BoltzTraP. Link to publisher's homepage at http://ijneam.unimap.edu.my/ We have made a comparative study of the electronic and thermoelectric properties of bulk, 2D-sheet and 1D atomic wire of Silicon, using the Full Potential Linearized Augmented Plane Wave method (FP-LAPW) within the framework of DFT. The electron exchange correlation was treated with the modified Becke-Johnson exchange potential (PBmBJ) for bulk Silicon and for Si sheet and wire, the most common Generalized Gradient Approximation (GGA) is taken into consideration. The transport coefficients were calculated by a post DFT treatment which involved the semi-classical Boltzmann Theory as implemented in the code BoltzTraP. For Si, we observed that as we move towards lower dimensionality, the thermoelectric efficiency ZT increases significantly (bulk ~ 0.01, Si sheet ~ 1.1 and Si wire ~ 1.65 at 300 K). The increase in ZT is mostly due to the change in phase in going from higher to lower dimension, which increases the electrical conductivity and reduces the thermal conductivity. Results obtained are compared with available theoretical and experimental results. 2017-10-11T03:34:34Z 2017-10-11T03:34:34Z 2017 Article International Journal of Nanoelectronics and Materials, vol.10 (2), 2017, pages 93-100 1985-5761 (Printed) 1997-4434 (Online) http://dspace.unimap.edu.my:80/xmlui/handle/123456789/49932 en Universiti Malaysia Perlis (UniMAP)
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Thermoelectric properties
1D atomic silicon
2D sheet silicon
FP-LAPW
DFT
Becke-Johnson exchange potential
BoltzTraP.
spellingShingle Thermoelectric properties
1D atomic silicon
2D sheet silicon
FP-LAPW
DFT
Becke-Johnson exchange potential
BoltzTraP.
Joshi, H.
Rai, D. P.
Sandeep
Shankar, A.
Patra, P. K.
Thapa, R. K.
A comparative study of electronic and thermoelectric properties of bulk, 2D sheet and 1D wire of Silicon: an ab-initio study
description Link to publisher's homepage at http://ijneam.unimap.edu.my/
author2 dibyaprakashrai@gmail.com
author_facet dibyaprakashrai@gmail.com
Joshi, H.
Rai, D. P.
Sandeep
Shankar, A.
Patra, P. K.
Thapa, R. K.
format Article
author Joshi, H.
Rai, D. P.
Sandeep
Shankar, A.
Patra, P. K.
Thapa, R. K.
author_sort Joshi, H.
title A comparative study of electronic and thermoelectric properties of bulk, 2D sheet and 1D wire of Silicon: an ab-initio study
title_short A comparative study of electronic and thermoelectric properties of bulk, 2D sheet and 1D wire of Silicon: an ab-initio study
title_full A comparative study of electronic and thermoelectric properties of bulk, 2D sheet and 1D wire of Silicon: an ab-initio study
title_fullStr A comparative study of electronic and thermoelectric properties of bulk, 2D sheet and 1D wire of Silicon: an ab-initio study
title_full_unstemmed A comparative study of electronic and thermoelectric properties of bulk, 2D sheet and 1D wire of Silicon: an ab-initio study
title_sort comparative study of electronic and thermoelectric properties of bulk, 2d sheet and 1d wire of silicon: an ab-initio study
publisher Universiti Malaysia Perlis (UniMAP)
publishDate 2017
url http://dspace.unimap.edu.my:80/xmlui/handle/123456789/49932
_version_ 1643802826598514688
score 13.222552

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