Details

Autor(en) / Beteiligte

• Tromer, Raphael M
• Freitas, A
• Felix, Isaac M
• Mortazavi, Bohayra
• Machado, L. D
• Azevedo, S
• Pereira, Luiz Felipe C

Titel

Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene

Ist Teil von

• Physical chemistry chemical physics : PCCP, 2020-09, Vol.22 (37), p.21147-21157

Ort / Verlag

Cambridge: Royal Society of Chemistry

Erscheinungsjahr

2020

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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. We employ first principles calculations to investigate the electronic, optical, and thermoelectric properties of ten boron-doped nitrogenated holey graphene (NHG) monolayers.