Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 21147-21157 |
| Seitenumfang | 11 |
| Fachzeitschrift | Physical Chemistry Chemical Physics |
| Jahrgang | 22 |
| Ausgabenummer | 37 |
| Frühes Online-Datum | 7 Sept. 2020 |
| Publikationsstatus | Veröffentlicht - 7 Okt. 2020 |
Abstract
We employ first principles calculations to investigate the electronic, optical, and thermoelectric properties of ten boron-doped nitrogenated holey graphene (NHG) monolayers. We find that most of the proposed structures remain stable during ab initio molecular dynamics simulations, in spite of their increased formation energies. Density functional theory calculations employing a hybrid functional predict band gaps ranging from 0.73 eV to 2.30 eV. In general, we find that boron doping shifts optical absorption towards the visible spectrum, and also reduces light reflection in this region. On the other hand, the magnitude of optical absorption coefficients are reduced. Regarding the thermoelectric properties, we predict that boron doping can enhance the figure of merit ZT of NHG by up to 55%. Our results indicate that boron-doped NHG monolayers may find application in solar cells and thermoelectric devices.
ASJC Scopus Sachgebiete
- Physik und Astronomie (insg.)
- Allgemeine Physik und Astronomie
- Chemie (insg.)
- Physikalische und Theoretische Chemie
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in: Physical Chemistry Chemical Physics, Jahrgang 22, Nr. 37, 07.10.2020, S. 21147-21157.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene
AU - Tromer, Raphael M.
AU - Freitas, A.
AU - Felix, Isaac M.
AU - Mortazavi, Bohayra
AU - MacHado, L. D.
AU - Azevedo, S.
AU - Pereira, Luiz Felipe C.
N1 - Funding information: RMT, AF, IMF, LDM and LFCP thank the computational support provided by the High Performance Computing Center at UFRN (NPAD/UFRN). RMT thank the Center for Computational Engineering & Sciences (CCES) at Unicamp for financial support through the FAPESP/CEPID Grant 2013/08293-7. We also acknowledge financial support from Coordenação de Aper-feiçoamento do Pessoal de Nível Superior (CAPES), and Con-selho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) (Grants 309961/2017, 436859/2018).
PY - 2020/10/7
Y1 - 2020/10/7
N2 - We employ first principles calculations to investigate the electronic, optical, and thermoelectric properties of ten boron-doped nitrogenated holey graphene (NHG) monolayers. We find that most of the proposed structures remain stable during ab initio molecular dynamics simulations, in spite of their increased formation energies. Density functional theory calculations employing a hybrid functional predict band gaps ranging from 0.73 eV to 2.30 eV. In general, we find that boron doping shifts optical absorption towards the visible spectrum, and also reduces light reflection in this region. On the other hand, the magnitude of optical absorption coefficients are reduced. Regarding the thermoelectric properties, we predict that boron doping can enhance the figure of merit ZT of NHG by up to 55%. Our results indicate that boron-doped NHG monolayers may find application in solar cells and thermoelectric devices.
AB - We employ first principles calculations to investigate the electronic, optical, and thermoelectric properties of ten boron-doped nitrogenated holey graphene (NHG) monolayers. We find that most of the proposed structures remain stable during ab initio molecular dynamics simulations, in spite of their increased formation energies. Density functional theory calculations employing a hybrid functional predict band gaps ranging from 0.73 eV to 2.30 eV. In general, we find that boron doping shifts optical absorption towards the visible spectrum, and also reduces light reflection in this region. On the other hand, the magnitude of optical absorption coefficients are reduced. Regarding the thermoelectric properties, we predict that boron doping can enhance the figure of merit ZT of NHG by up to 55%. Our results indicate that boron-doped NHG monolayers may find application in solar cells and thermoelectric devices.
UR - http://www.scopus.com/inward/record.url?scp=85092437419&partnerID=8YFLogxK
U2 - 10.1039/d0cp02869j
DO - 10.1039/d0cp02869j
M3 - Article
C2 - 32926043
AN - SCOPUS:85092437419
VL - 22
SP - 21147
EP - 21157
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 37
ER -