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Electronic properties of palladium diselenide by density functional theory

The knowledge of the structural and electronic properties of a material is important in various applications such as optoelectronics and thermoelectric devices. In this study, we are using full potential linearized augmented plane wave method framed within density functional theory provided by WIEN2...

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Main Authors: Ng, Ying Xuan, Ahmed, Rashid, Lawal, Abdullahi, Ul Haq, Bakhtiar, Radzwan,, Afiq, Kasmin, Mohd. Khalid
Format: Article
Language:English
Published: Penerbit UTM Press 2017
Subjects:
QC Physics
Online Access:http://eprints.utm.my/id/eprint/81289/1/NgYingXuan2017_ElectronicPropertiesofPalladiumDiselenidebyDensity.pdf
http://eprints.utm.my/id/eprint/81289/
http://dx.doi.org/10.11113/mjfas.v13n3.589
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spelling my.utm.812892019-08-04T03:34:16Z http://eprints.utm.my/id/eprint/81289/ Electronic properties of palladium diselenide by density functional theory Ng, Ying Xuan Ahmed, Rashid Lawal, Abdullahi Ul Haq, Bakhtiar Radzwan,, Afiq Kasmin, Mohd. Khalid QC Physics The knowledge of the structural and electronic properties of a material is important in various applications such as optoelectronics and thermoelectric devices. In this study, we are using full potential linearized augmented plane wave method framed within density functional theory provided by WIEN2k to optimize the structure of PdSe2 in orthorhombic (Pbca) phase and calculate its electronic properties. With the implementation of local density approximation (LDA), Perdew-Burke-Ernzerhof parameterization of generalized gradient approximation (PBE-GGA), Wu-Cohen parameterization of GGA (WC-GGA), and PBE correction for solid GGA (PBEsol-GGA), the computed results of lattice constants are found to be within 5% error with the experiment data. Also, our calculated indirect band gap energy was found to be ~0.24 eV by LDA along with modified Becke-Johnson potential functional (mBJ) with experimental lattice constants and ~0.52 eV by using PBE-GGA with optimized lattice constants. However, the effect of spin-orbit coupling is not found too much on the band gap energy. By analyzing the partial density of states, we identify that d-orbital of Pd is demonstrating a slightly more significant contribution to both the valence and conduction band near to Fermi level which is also in agreement with the previous first principles study. Penerbit UTM Press 2017 Article PeerReviewed application/pdf en http://eprints.utm.my/id/eprint/81289/1/NgYingXuan2017_ElectronicPropertiesofPalladiumDiselenidebyDensity.pdf Ng, Ying Xuan and Ahmed, Rashid and Lawal, Abdullahi and Ul Haq, Bakhtiar and Radzwan,, Afiq and Kasmin, Mohd. Khalid (2017) Electronic properties of palladium diselenide by density functional theory. Malaysian Journal of Fundamental and Applied Sciences, 13 (3). pp. 148-150. ISSN 2289-5981 http://dx.doi.org/10.11113/mjfas.v13n3.589 DOI:10.11113/mjfas.v13n3.589
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
language English
topic QC Physics
spellingShingle QC Physics
Ng, Ying Xuan
Ahmed, Rashid
Lawal, Abdullahi
Ul Haq, Bakhtiar
Radzwan,, Afiq
Kasmin, Mohd. Khalid
Electronic properties of palladium diselenide by density functional theory
description The knowledge of the structural and electronic properties of a material is important in various applications such as optoelectronics and thermoelectric devices. In this study, we are using full potential linearized augmented plane wave method framed within density functional theory provided by WIEN2k to optimize the structure of PdSe2 in orthorhombic (Pbca) phase and calculate its electronic properties. With the implementation of local density approximation (LDA), Perdew-Burke-Ernzerhof parameterization of generalized gradient approximation (PBE-GGA), Wu-Cohen parameterization of GGA (WC-GGA), and PBE correction for solid GGA (PBEsol-GGA), the computed results of lattice constants are found to be within 5% error with the experiment data. Also, our calculated indirect band gap energy was found to be ~0.24 eV by LDA along with modified Becke-Johnson potential functional (mBJ) with experimental lattice constants and ~0.52 eV by using PBE-GGA with optimized lattice constants. However, the effect of spin-orbit coupling is not found too much on the band gap energy. By analyzing the partial density of states, we identify that d-orbital of Pd is demonstrating a slightly more significant contribution to both the valence and conduction band near to Fermi level which is also in agreement with the previous first principles study.
format Article
author Ng, Ying Xuan
Ahmed, Rashid
Lawal, Abdullahi
Ul Haq, Bakhtiar
Radzwan,, Afiq
Kasmin, Mohd. Khalid
author_facet Ng, Ying Xuan
Ahmed, Rashid
Lawal, Abdullahi
Ul Haq, Bakhtiar
Radzwan,, Afiq
Kasmin, Mohd. Khalid
author_sort Ng, Ying Xuan
title Electronic properties of palladium diselenide by density functional theory
title_short Electronic properties of palladium diselenide by density functional theory
title_full Electronic properties of palladium diselenide by density functional theory
title_fullStr Electronic properties of palladium diselenide by density functional theory
title_full_unstemmed Electronic properties of palladium diselenide by density functional theory
title_sort electronic properties of palladium diselenide by density functional theory
publisher Penerbit UTM Press
publishDate 2017
url http://eprints.utm.my/id/eprint/81289/1/NgYingXuan2017_ElectronicPropertiesofPalladiumDiselenidebyDensity.pdf
http://eprints.utm.my/id/eprint/81289/
http://dx.doi.org/10.11113/mjfas.v13n3.589
_version_ 1643658666576969728
score 13.211869

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