First-principles study of electronic transport and optical properties of penta-graphene, penta-SiC2 and penta-CN2

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Abstract

Using density functional theory in combination with the nonequilibrium Green's function formalism we study the electronic transport properties, optical properties and atomic partial charges of the recently proposed isostructural materials: penta-graphene (PG), pentagonal silicon dicarbide (p-SiC2) and pentagonal carbon nitride (p-CN2). Enhanced electronic transport is obtained in p-SiC2 as compared to PG due to the delocalization of the electronic states and smaller variations of the electrostatic potential. This enhancement occurs despite a smaller contribution of Si atoms to the density of states of the system. Penta-SiC2 also displays improved dielectric and optical properties as compared to its all-carbon analogue. For example, larger absorption is obtained in both the visible and the ultraviolet spectral ranges. Strong variation in the atomic partial charge distribution was found in p-SiC2. On the contrary, p-CN2 was not found to exhibit improved optoelectronic properties compared to PG, except for larger partial charges on the surface of the sample. Our findings demonstrate the potential of p-SiC2 in optoelectronic applications.

Original languageEnglish
Pages (from-to)50867-50873
Number of pages7
JournalRSC Advances
Volume6
Issue number56
DOIs
Publication statusPublished - 2016

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Transport properties
Graphene
Optical properties
Optoelectronic devices
Carbon nitride
Charge distribution
Electronic states
Silicon
Green's function
Dielectric properties
Density functional theory
Electrostatics
Carbon
Atoms

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)

Cite this

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title = "First-principles study of electronic transport and optical properties of penta-graphene, penta-SiC2 and penta-CN2",
abstract = "Using density functional theory in combination with the nonequilibrium Green's function formalism we study the electronic transport properties, optical properties and atomic partial charges of the recently proposed isostructural materials: penta-graphene (PG), pentagonal silicon dicarbide (p-SiC2) and pentagonal carbon nitride (p-CN2). Enhanced electronic transport is obtained in p-SiC2 as compared to PG due to the delocalization of the electronic states and smaller variations of the electrostatic potential. This enhancement occurs despite a smaller contribution of Si atoms to the density of states of the system. Penta-SiC2 also displays improved dielectric and optical properties as compared to its all-carbon analogue. For example, larger absorption is obtained in both the visible and the ultraviolet spectral ranges. Strong variation in the atomic partial charge distribution was found in p-SiC2. On the contrary, p-CN2 was not found to exhibit improved optoelectronic properties compared to PG, except for larger partial charges on the surface of the sample. Our findings demonstrate the potential of p-SiC2 in optoelectronic applications.",
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AU - Berdiyorov, Golibjon

AU - Madjet, Mohamed

PY - 2016

Y1 - 2016

N2 - Using density functional theory in combination with the nonequilibrium Green's function formalism we study the electronic transport properties, optical properties and atomic partial charges of the recently proposed isostructural materials: penta-graphene (PG), pentagonal silicon dicarbide (p-SiC2) and pentagonal carbon nitride (p-CN2). Enhanced electronic transport is obtained in p-SiC2 as compared to PG due to the delocalization of the electronic states and smaller variations of the electrostatic potential. This enhancement occurs despite a smaller contribution of Si atoms to the density of states of the system. Penta-SiC2 also displays improved dielectric and optical properties as compared to its all-carbon analogue. For example, larger absorption is obtained in both the visible and the ultraviolet spectral ranges. Strong variation in the atomic partial charge distribution was found in p-SiC2. On the contrary, p-CN2 was not found to exhibit improved optoelectronic properties compared to PG, except for larger partial charges on the surface of the sample. Our findings demonstrate the potential of p-SiC2 in optoelectronic applications.

AB - Using density functional theory in combination with the nonequilibrium Green's function formalism we study the electronic transport properties, optical properties and atomic partial charges of the recently proposed isostructural materials: penta-graphene (PG), pentagonal silicon dicarbide (p-SiC2) and pentagonal carbon nitride (p-CN2). Enhanced electronic transport is obtained in p-SiC2 as compared to PG due to the delocalization of the electronic states and smaller variations of the electrostatic potential. This enhancement occurs despite a smaller contribution of Si atoms to the density of states of the system. Penta-SiC2 also displays improved dielectric and optical properties as compared to its all-carbon analogue. For example, larger absorption is obtained in both the visible and the ultraviolet spectral ranges. Strong variation in the atomic partial charge distribution was found in p-SiC2. On the contrary, p-CN2 was not found to exhibit improved optoelectronic properties compared to PG, except for larger partial charges on the surface of the sample. Our findings demonstrate the potential of p-SiC2 in optoelectronic applications.

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