# Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach

## Abstract

Electron-phonon couplings and charge transport properties of α- and γ-graphyne nanosheets were investigated from first-principles calculations by using the density-functional perturbation theory and the Boltzmann transport equation. Wannier function-based interpolation techniques were applied to obtain the ultra-dense electron-phonon coupling matrix elements. Due to the localization feature in Wannier space, the interpolation based on truncated space is found to be accurate. We demonstrated that the intrinsic electron-phonon scatterings in these two-dimensional carbon materials are dominated by low-energy longitudinal-acoustic phonon scatterings over a wide range of temperatures. In contrast, the high-frequency optical phonons play appreciable roles only at high temperature regimes. The electron mobilities of α- and γ-graphynes are predicted to be ∼10{sup 4} cm{sup 2} V{sup −1} s{sup −1} at room temperature.

- Authors:

- MOE Key Laboratory of Organic OptoElectronics and Molecular Engineering, Department of Chemistry, Tsinghua University, 100084 Beijing (China)
- CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, 100190 Beijing (China)

- Publication Date:

- OSTI Identifier:
- 22419900

- Resource Type:
- Journal Article

- Resource Relation:
- Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; BOLTZMANN EQUATION; CARBON; CHARGE TRANSPORT; DENSITY FUNCTIONAL METHOD; ELECTRON MOBILITY; ELECTRON-PHONON COUPLING; ELECTRONS; INTERPOLATION; MATRIX ELEMENTS; NANOSTRUCTURES; PERTURBATION THEORY; PHONONS; SCATTERING

### Citation Formats

```
Xi, Jinyang, Wang, Dong, Shuai, Zhigang, E-mail: zgshuai@tsinghua.edu.cn, and Yi, Yuanping.
```*Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach*. United States: N. p., 2014.
Web. doi:10.1063/1.4887538.

```
Xi, Jinyang, Wang, Dong, Shuai, Zhigang, E-mail: zgshuai@tsinghua.edu.cn, & Yi, Yuanping.
```*Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach*. United States. doi:10.1063/1.4887538.

```
Xi, Jinyang, Wang, Dong, Shuai, Zhigang, E-mail: zgshuai@tsinghua.edu.cn, and Yi, Yuanping. Mon .
"Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach". United States.
doi:10.1063/1.4887538.
```

```
@article{osti_22419900,
```

title = {Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach},

author = {Xi, Jinyang and Wang, Dong and Shuai, Zhigang, E-mail: zgshuai@tsinghua.edu.cn and Yi, Yuanping},

abstractNote = {Electron-phonon couplings and charge transport properties of α- and γ-graphyne nanosheets were investigated from first-principles calculations by using the density-functional perturbation theory and the Boltzmann transport equation. Wannier function-based interpolation techniques were applied to obtain the ultra-dense electron-phonon coupling matrix elements. Due to the localization feature in Wannier space, the interpolation based on truncated space is found to be accurate. We demonstrated that the intrinsic electron-phonon scatterings in these two-dimensional carbon materials are dominated by low-energy longitudinal-acoustic phonon scatterings over a wide range of temperatures. In contrast, the high-frequency optical phonons play appreciable roles only at high temperature regimes. The electron mobilities of α- and γ-graphynes are predicted to be ∼10{sup 4} cm{sup 2} V{sup −1} s{sup −1} at room temperature.},

doi = {10.1063/1.4887538},

journal = {Journal of Chemical Physics},

number = 3,

volume = 141,

place = {United States},

year = {Mon Jul 21 00:00:00 EDT 2014},

month = {Mon Jul 21 00:00:00 EDT 2014}

}