First Principles Enhanced Electronic Band Structure of Back Contact in CdTe Solar Cells using DFT+U Method

Cadmium telluride (CdTe) superstrate solar cells have captivated the industry with their remarkable cost-effectiveness. However, optimizing the composition and optoelectrical properties of optimal back surface field (BSF) which can act as a lattice matching interface between the back contact and abs...

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Main Authors: Ahmad N.I., Azizan N., Kar Y.B., Doroody C., Arshad S.N.M., Abdullah A.Z., Jamal A.
Other Authors: 57200991933
Format: Conference Paper
Published: Institute of Electrical and Electronics Engineers Inc. 2024
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spelling my.uniten.dspace-343692024-10-14T11:19:20Z First Principles Enhanced Electronic Band Structure of Back Contact in CdTe Solar Cells using DFT+U Method Ahmad N.I. Azizan N. Kar Y.B. Doroody C. Arshad S.N.M. Abdullah A.Z. Jamal A. 57200991933 57189593226 58072938600 56905467200 56177750400 56878313200 56957878800 CdTe solar cell Density Functional Theory Energy Energy Band Hubbard U parameter Total Density of States Cadmium telluride Cost effectiveness Electronic properties Energy gap II-VI semiconductors Zinc compounds Back contact Backsurface field Cadmium telluride solar cells Density-functional-theory Energy Energy band Hubbard Hubbard U parameter Total density of state Density functional theory Cadmium telluride (CdTe) superstrate solar cells have captivated the industry with their remarkable cost-effectiveness. However, optimizing the composition and optoelectrical properties of optimal back surface field (BSF) which can act as a lattice matching interface between the back contact and absorber layer remains a key challenge due to the work function disparity of p-CdTe with metal contacts. In this study, the influence of the Hubbard U parameter on the calculated electronic properties of ZnTe as an optimal BSF compound is presented using the density functional theory (DFT) technique. The Hubbard U value progressively increased from 1 to 4.2 to analyze its influence on the band diagram and Total Density of States (TDOS) in a full comparison of DFT and DFT+U approaches. As the value of Hubbard U increased, the band gap energy exhibited a corresponding increase from 1.20 eV to 2.24 eV, respectively. In comparison, the DFT+U approach with a value of 4.2 exhibited superior accuracy in predicting the band gap of ZnTe, yielding a value of 2.24 eV that closely approximated experimental measurements. This finding reinforces the relevance of employing Hubbard U to achieve more accurate and reliable band gap values for any material doping. � 2023 IEEE. Final 2024-10-14T03:19:20Z 2024-10-14T03:19:20Z 2023 Conference Paper 10.1109/IWAIIP58158.2023.10462789 2-s2.0-85189933149 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85189933149&doi=10.1109%2fIWAIIP58158.2023.10462789&partnerID=40&md5=738715ed953ae17f7538eec28ea6f2d4 https://irepository.uniten.edu.my/handle/123456789/34369 380 384 Institute of Electrical and Electronics Engineers Inc. Scopus
institution Universiti Tenaga Nasional
building UNITEN Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Tenaga Nasional
content_source UNITEN Institutional Repository
url_provider http://dspace.uniten.edu.my/
topic CdTe solar cell
Density Functional Theory
Energy
Energy Band
Hubbard U parameter
Total Density of States
Cadmium telluride
Cost effectiveness
Electronic properties
Energy gap
II-VI semiconductors
Zinc compounds
Back contact
Backsurface field
Cadmium telluride solar cells
Density-functional-theory
Energy
Energy band
Hubbard
Hubbard U parameter
Total density of state
Density functional theory
spellingShingle CdTe solar cell
Density Functional Theory
Energy
Energy Band
Hubbard U parameter
Total Density of States
Cadmium telluride
Cost effectiveness
Electronic properties
Energy gap
II-VI semiconductors
Zinc compounds
Back contact
Backsurface field
Cadmium telluride solar cells
Density-functional-theory
Energy
Energy band
Hubbard
Hubbard U parameter
Total density of state
Density functional theory
Ahmad N.I.
Azizan N.
Kar Y.B.
Doroody C.
Arshad S.N.M.
Abdullah A.Z.
Jamal A.
First Principles Enhanced Electronic Band Structure of Back Contact in CdTe Solar Cells using DFT+U Method
description Cadmium telluride (CdTe) superstrate solar cells have captivated the industry with their remarkable cost-effectiveness. However, optimizing the composition and optoelectrical properties of optimal back surface field (BSF) which can act as a lattice matching interface between the back contact and absorber layer remains a key challenge due to the work function disparity of p-CdTe with metal contacts. In this study, the influence of the Hubbard U parameter on the calculated electronic properties of ZnTe as an optimal BSF compound is presented using the density functional theory (DFT) technique. The Hubbard U value progressively increased from 1 to 4.2 to analyze its influence on the band diagram and Total Density of States (TDOS) in a full comparison of DFT and DFT+U approaches. As the value of Hubbard U increased, the band gap energy exhibited a corresponding increase from 1.20 eV to 2.24 eV, respectively. In comparison, the DFT+U approach with a value of 4.2 exhibited superior accuracy in predicting the band gap of ZnTe, yielding a value of 2.24 eV that closely approximated experimental measurements. This finding reinforces the relevance of employing Hubbard U to achieve more accurate and reliable band gap values for any material doping. � 2023 IEEE.
author2 57200991933
author_facet 57200991933
Ahmad N.I.
Azizan N.
Kar Y.B.
Doroody C.
Arshad S.N.M.
Abdullah A.Z.
Jamal A.
format Conference Paper
author Ahmad N.I.
Azizan N.
Kar Y.B.
Doroody C.
Arshad S.N.M.
Abdullah A.Z.
Jamal A.
author_sort Ahmad N.I.
title First Principles Enhanced Electronic Band Structure of Back Contact in CdTe Solar Cells using DFT+U Method
title_short First Principles Enhanced Electronic Band Structure of Back Contact in CdTe Solar Cells using DFT+U Method
title_full First Principles Enhanced Electronic Band Structure of Back Contact in CdTe Solar Cells using DFT+U Method
title_fullStr First Principles Enhanced Electronic Band Structure of Back Contact in CdTe Solar Cells using DFT+U Method
title_full_unstemmed First Principles Enhanced Electronic Band Structure of Back Contact in CdTe Solar Cells using DFT+U Method
title_sort first principles enhanced electronic band structure of back contact in cdte solar cells using dft+u method
publisher Institute of Electrical and Electronics Engineers Inc.
publishDate 2024
_version_ 1814061176869355520