Effect of BN dimers on the stability, electronic, and thermal properties of monolayer graphene

We theoretically investigate structural stability, electronic and thermal characteristic of boron and nitrogen codoped monolayer graphene using density functional theory and Boltzmann transport equation. Three types of BN dimers, ortho, meta, and para dimers, are identified at different concentratio...

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Main Authors:	Nzar Rauf Abdullah, Danyal A. Abdalla, Taha Y. Ahmed, Sarbast W. Abdulqadr, Hunar Omar Rashid
Format:	Article
Language:	English
Published:	Elsevier 2020-09-01
Series:	Results in Physics
Subjects:	Energy harvesting Thermal transport Graphene Density Functional Theory Electronic structure
Online Access:	http://www.sciencedirect.com/science/article/pii/S2211379720317496

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record_format	Article
spelling	doaj-03a660a83ed7409e96bf6d6979b385392020-11-25T03:42:59ZengElsevierResults in Physics2211-37972020-09-0118103282Effect of BN dimers on the stability, electronic, and thermal properties of monolayer grapheneNzar Rauf Abdullah0Danyal A. Abdalla1Taha Y. Ahmed2Sarbast W. Abdulqadr3Hunar Omar Rashid4Division of Computational Nanoscience, Physics Department, College of Science, University of Sulaimani, Sulaimani, 46001 Kurdistan Region, Iraq; Computer Engineering Department, College of Engineering, Komar University of Science and Technology, Sulaimani, 46001 Kurdistan Region, Iraq; Science Institute, University of Iceland, Dunhaga 3, IS-107 Reykjavik, Iceland; Corresponding author.Division of Computational Nanoscience, Physics Department, College of Science, University of Sulaimani, Sulaimani, 46001 Kurdistan Region, IraqDivision of Computational Nanoscience, Physics Department, College of Science, University of Sulaimani, Sulaimani, 46001 Kurdistan Region, IraqDivision of Computational Nanoscience, Physics Department, College of Science, University of Sulaimani, Sulaimani, 46001 Kurdistan Region, IraqDivision of Computational Nanoscience, Physics Department, College of Science, University of Sulaimani, Sulaimani, 46001 Kurdistan Region, IraqWe theoretically investigate structural stability, electronic and thermal characteristic of boron and nitrogen codoped monolayer graphene using density functional theory and Boltzmann transport equation. Three types of BN dimers, ortho, meta, and para dimers, are identified at different concentration ratios of B and N atoms. Our DFT calculations suggest that the BN ortho dimers are structurally favorable configurations due to the lowest required formation energy. At low doping ratio, large bandgap for BN para dimer is predicted leading to high Seebeck coefficient and figure of merit. In addition, a large deviation in the Wiedemann–Franz ratio is also seen, and a maximum value of the Lorenz number is thus found. In contrast, at high doping ratio, high Seebeck coefficient and figure of merit are found for BN ortho dimer and a low Seebeck coefficient for BN para dimer is noticed. Furthermore, a small deviation in Lorenz number is found for high doping ratio where the distance between BN pair is large.http://www.sciencedirect.com/science/article/pii/S2211379720317496Energy harvestingThermal transportGrapheneDensity Functional TheoryElectronic structure
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Nzar Rauf Abdullah Danyal A. Abdalla Taha Y. Ahmed Sarbast W. Abdulqadr Hunar Omar Rashid
spellingShingle	Nzar Rauf Abdullah Danyal A. Abdalla Taha Y. Ahmed Sarbast W. Abdulqadr Hunar Omar Rashid Effect of BN dimers on the stability, electronic, and thermal properties of monolayer graphene Results in Physics Energy harvesting Thermal transport Graphene Density Functional Theory Electronic structure
author_facet	Nzar Rauf Abdullah Danyal A. Abdalla Taha Y. Ahmed Sarbast W. Abdulqadr Hunar Omar Rashid
author_sort	Nzar Rauf Abdullah
title	Effect of BN dimers on the stability, electronic, and thermal properties of monolayer graphene
title_short	Effect of BN dimers on the stability, electronic, and thermal properties of monolayer graphene
title_full	Effect of BN dimers on the stability, electronic, and thermal properties of monolayer graphene
title_fullStr	Effect of BN dimers on the stability, electronic, and thermal properties of monolayer graphene
title_full_unstemmed	Effect of BN dimers on the stability, electronic, and thermal properties of monolayer graphene
title_sort	effect of bn dimers on the stability, electronic, and thermal properties of monolayer graphene
publisher	Elsevier
series	Results in Physics
issn	2211-3797
publishDate	2020-09-01
description	We theoretically investigate structural stability, electronic and thermal characteristic of boron and nitrogen codoped monolayer graphene using density functional theory and Boltzmann transport equation. Three types of BN dimers, ortho, meta, and para dimers, are identified at different concentration ratios of B and N atoms. Our DFT calculations suggest that the BN ortho dimers are structurally favorable configurations due to the lowest required formation energy. At low doping ratio, large bandgap for BN para dimer is predicted leading to high Seebeck coefficient and figure of merit. In addition, a large deviation in the Wiedemann–Franz ratio is also seen, and a maximum value of the Lorenz number is thus found. In contrast, at high doping ratio, high Seebeck coefficient and figure of merit are found for BN ortho dimer and a low Seebeck coefficient for BN para dimer is noticed. Furthermore, a small deviation in Lorenz number is found for high doping ratio where the distance between BN pair is large.
topic	Energy harvesting Thermal transport Graphene Density Functional Theory Electronic structure
url	http://www.sciencedirect.com/science/article/pii/S2211379720317496
work_keys_str_mv	AT nzarraufabdullah effectofbndimersonthestabilityelectronicandthermalpropertiesofmonolayergraphene AT danyalaabdalla effectofbndimersonthestabilityelectronicandthermalpropertiesofmonolayergraphene AT tahayahmed effectofbndimersonthestabilityelectronicandthermalpropertiesofmonolayergraphene AT sarbastwabdulqadr effectofbndimersonthestabilityelectronicandthermalpropertiesofmonolayergraphene AT hunaromarrashid effectofbndimersonthestabilityelectronicandthermalpropertiesofmonolayergraphene
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Effect of BN dimers on the stability, electronic, and thermal properties of monolayer graphene

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