Details
| Original language | English |
|---|---|
| Pages (from-to) | 344-353 |
| Number of pages | 10 |
| Journal | CARBON |
| Volume | 123 |
| Early online date | 22 Jul 2017 |
| Publication status | Published - Oct 2017 |
| Externally published | Yes |
Abstract
Recently, a new carbon-based two-dimensional (2D) semiconducting material, so called carbon Ene-yne (CEY), was successfully synthesized. In this work, we examine electronic, optical and thermal properties of this novel material. We studied the stretchability of CEY via density functional theory (DFT) calculations. Using the PBE and HSE06 functionals, as well as the G0W0 method and the Bethe-Salpeter equation, we systematically explored electronic and optical properties of 2D CEY. In particular, we investigated the change of band-gap and optical properties under uniaxial and biaxial loading conditions. Ab-initio molecular dynamics simulations confirm that CEY is stable at temperatures as high as 1500 K. Using non-equilibrium molecular dynamics simulations, the thermal conductivity of CEY was predicted to be anisotropic and three orders of magnitude smaller than that of graphene. We found that in the visible range, the optical conductivity under high strain levels is larger than that of graphene. This enhancement in optical conductivity may allow CEY to be used in photovoltaic cells. Moreover, CEY shows anisotropic optical responses for x- and y- polarized light, which may be suitable as an optical linear polarizer. The comprehensive insight provided by the present investigation should serve as a guide for possible applications of semiconducting CEY in nanodevices.
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Materials Science(all)
- General Materials Science
Sustainable Development Goals
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In: CARBON, Vol. 123, 10.2017, p. 344-353.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Electronic, optical and thermal properties of highly stretchable 2D carbon Ene-yne graphyne
AU - Mortazavi, Bohayra
AU - Shahrokhi, Masoud
AU - Rabczuk, Timon
AU - Pereira, Luiz Felipe C.
N1 - Funding information: B.M. and T.R. greatly acknowledge the financial support by European Research Council for COMBAT project (Grant no. 615132). L.F.C.P. acknowledges financial support from Brazilian government agency CAPES for project “Physical properties of nanostructured materials” via its Science Without Borders program (Grant no. 3195/2014).
PY - 2017/10
Y1 - 2017/10
N2 - Recently, a new carbon-based two-dimensional (2D) semiconducting material, so called carbon Ene-yne (CEY), was successfully synthesized. In this work, we examine electronic, optical and thermal properties of this novel material. We studied the stretchability of CEY via density functional theory (DFT) calculations. Using the PBE and HSE06 functionals, as well as the G0W0 method and the Bethe-Salpeter equation, we systematically explored electronic and optical properties of 2D CEY. In particular, we investigated the change of band-gap and optical properties under uniaxial and biaxial loading conditions. Ab-initio molecular dynamics simulations confirm that CEY is stable at temperatures as high as 1500 K. Using non-equilibrium molecular dynamics simulations, the thermal conductivity of CEY was predicted to be anisotropic and three orders of magnitude smaller than that of graphene. We found that in the visible range, the optical conductivity under high strain levels is larger than that of graphene. This enhancement in optical conductivity may allow CEY to be used in photovoltaic cells. Moreover, CEY shows anisotropic optical responses for x- and y- polarized light, which may be suitable as an optical linear polarizer. The comprehensive insight provided by the present investigation should serve as a guide for possible applications of semiconducting CEY in nanodevices.
AB - Recently, a new carbon-based two-dimensional (2D) semiconducting material, so called carbon Ene-yne (CEY), was successfully synthesized. In this work, we examine electronic, optical and thermal properties of this novel material. We studied the stretchability of CEY via density functional theory (DFT) calculations. Using the PBE and HSE06 functionals, as well as the G0W0 method and the Bethe-Salpeter equation, we systematically explored electronic and optical properties of 2D CEY. In particular, we investigated the change of band-gap and optical properties under uniaxial and biaxial loading conditions. Ab-initio molecular dynamics simulations confirm that CEY is stable at temperatures as high as 1500 K. Using non-equilibrium molecular dynamics simulations, the thermal conductivity of CEY was predicted to be anisotropic and three orders of magnitude smaller than that of graphene. We found that in the visible range, the optical conductivity under high strain levels is larger than that of graphene. This enhancement in optical conductivity may allow CEY to be used in photovoltaic cells. Moreover, CEY shows anisotropic optical responses for x- and y- polarized light, which may be suitable as an optical linear polarizer. The comprehensive insight provided by the present investigation should serve as a guide for possible applications of semiconducting CEY in nanodevices.
UR - http://www.scopus.com/inward/record.url?scp=85026241765&partnerID=8YFLogxK
U2 - 10.1016/j.carbon.2017.07.066
DO - 10.1016/j.carbon.2017.07.066
M3 - Article
AN - SCOPUS:85026241765
VL - 123
SP - 344
EP - 353
JO - CARBON
JF - CARBON
SN - 0008-6223
ER -