First-principles electron-phonon interactions and electronic transport in large-angle twisted bilayer graphene

Shiyuan Gao; Jin-Jian Zhou; Yao Luo; Marco Bernardi

doi:10.1103/physrevmaterials.8.l051001

Paper details

Research paper

Computational DFTComputed PhononTheoretical

First-principles electron-phonon interactions and electronic transport in large-angle twisted bilayer graphene

Shiyuan Gao, Jin-Jian Zhou, Yao Luo, Marco Bernardi

arXiv·2024·10.1103/physrevmaterials.8.l051001·arXiv:2402.19453

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

Commensurate large-angle twisted bilayer graphene supercell with 21.8° twist angle (m,n)=(2,1), 28 atoms.

6 properties

Simulated Supercell DftCStudied Material

Commensurate large-angle twisted bilayer graphene supercell with 13.2° twist angle (m,n)=(3,2), 76 atoms.

3 properties

Simulated Supercell DftCStudied Material

Monolayer graphene reference used for comparison in electron-phonon coupling and resistivity trends.

No measurements recorded

ReferenceCReference Material

Materials

Twisted bilayer graphene

Studied Material

Also known as

tBLG

Variables

twist_angles_deg= 13.2,21.8

studied material

Graphene

Reference Material

Why these are connected

Related documents with shared materials, methods, properties, or citations.

First-principles electron-phonon interactions and electronic transport in large-angle twisted bilayer graphene | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Twist Angle	twist angle	21.8deg	C	Commensurate large-angle twisted bilayer graphene supercell	—
Twist Angle	twist angle	13.2deg	C	Commensurate large-angle twisted bilayer graphene supercell	—
Supercell Atom Count	commensurate unit cell size	28atoms	C	Commensurate large-angle twisted bilayer graphene supercell	—
Supercell Atom Count	commensurate unit cell size	76atoms	C	Commensurate large-angle twisted bilayer graphene supercell	—
Phonon Energy	layer-breathing (LB) mode	finite at Γ	C	Commensurate large-angle twisted bilayer graphene supercell	—
Phonon Energy	low-energy out-of-plane flexural (ZA) mode	below 20meV	C	Commensurate large-angle twisted bilayer graphene supercell	—
Phonon Energy	low-energy layer-breathing (LB) mode	below 20meV	C	Commensurate large-angle twisted bilayer graphene supercell	—
Resistivity Trend	phonon-limited resistivity	faster-than-linear temperature dependence	C	Commensurate large-angle twisted bilayer graphene supercell Commensurate large-angle twisted bilayer graphene supercell	—

Properties

Type	Label	Value	Material	Sample	Source
Twist Angle	twist angle	21.8deg	C	Commensurate large-angle twisted bilayer graphene supercell	—
Twist Angle	twist angle	13.2deg	C	Commensurate large-angle twisted bilayer graphene supercell	—
Supercell Atom Count	commensurate unit cell size	28atoms	C	Commensurate large-angle twisted bilayer graphene supercell	—
Supercell Atom Count	commensurate unit cell size	76atoms	C	Commensurate large-angle twisted bilayer graphene supercell	—
Phonon Energy	layer-breathing (LB) mode	finite at Γ	C	Commensurate large-angle twisted bilayer graphene supercell	—
Phonon Energy	low-energy out-of-plane flexural (ZA) mode	below 20meV	C	Commensurate large-angle twisted bilayer graphene supercell	—
Phonon Energy	low-energy layer-breathing (LB) mode	below 20meV	C	Commensurate large-angle twisted bilayer graphene supercell	—
Resistivity Trend	phonon-limited resistivity	faster-than-linear temperature dependence	C	Commensurate large-angle twisted bilayer graphene supercell Commensurate large-angle twisted bilayer graphene supercell	—

Properties

Type	Label	Value	Material	Sample	Source
Twist Angle	twist angle	21.8deg	C	Commensurate large-angle twisted bilayer graphene supercell	—
Twist Angle	twist angle	13.2deg	C	Commensurate large-angle twisted bilayer graphene supercell	—
Supercell Atom Count	commensurate unit cell size	28atoms	C	Commensurate large-angle twisted bilayer graphene supercell	—
Supercell Atom Count	commensurate unit cell size	76atoms	C	Commensurate large-angle twisted bilayer graphene supercell	—
Phonon Energy	layer-breathing (LB) mode	finite at Γ	C	Commensurate large-angle twisted bilayer graphene supercell	—
Phonon Energy	low-energy out-of-plane flexural (ZA) mode	below 20meV	C	Commensurate large-angle twisted bilayer graphene supercell	—
Phonon Energy	low-energy layer-breathing (LB) mode	below 20meV	C	Commensurate large-angle twisted bilayer graphene supercell	—
Resistivity Trend	phonon-limited resistivity	faster-than-linear temperature dependence	C	Commensurate large-angle twisted bilayer graphene supercell Commensurate large-angle twisted bilayer graphene supercell	—

Properties

Type	Label	Value	Material	Sample	Source
Twist Angle	twist angle	21.8deg	C	Commensurate large-angle twisted bilayer graphene supercell	—
Twist Angle	twist angle	13.2deg	C	Commensurate large-angle twisted bilayer graphene supercell	—
Supercell Atom Count	commensurate unit cell size	28atoms	C	Commensurate large-angle twisted bilayer graphene supercell	—
Supercell Atom Count	commensurate unit cell size	76atoms	C	Commensurate large-angle twisted bilayer graphene supercell	—
Phonon Energy	layer-breathing (LB) mode	finite at Γ	C	Commensurate large-angle twisted bilayer graphene supercell	—
Phonon Energy	low-energy out-of-plane flexural (ZA) mode	below 20meV	C	Commensurate large-angle twisted bilayer graphene supercell	—
Phonon Energy	low-energy layer-breathing (LB) mode	below 20meV	C	Commensurate large-angle twisted bilayer graphene supercell	—
Resistivity Trend	phonon-limited resistivity	faster-than-linear temperature dependence	C	Commensurate large-angle twisted bilayer graphene supercell Commensurate large-angle twisted bilayer graphene supercell	—

First-principles electron-phonon interactions and electronic transport in large-angle twisted bilayer graphene

Samples

Commensurate large-angle twisted bilayer graphene supercell with 21.8° twist angle (m,n)=(2,1), 28 atoms.

Commensurate large-angle twisted bilayer graphene supercell with 13.2° twist angle (m,n)=(3,2), 76 atoms.

Monolayer graphene reference used for comparison in electron-phonon coupling and resistivity trends.

Materials

Why these are connected

First-principles electron-phonon interactions and electronic transport in large-angle twisted bilayer graphene

Samples

Commensurate large-angle twisted bilayer graphene supercell with 21.8° twist angle (m,n)=(2,1), 28 atoms.

Commensurate large-angle twisted bilayer graphene supercell with 13.2° twist angle (m,n)=(3,2), 76 atoms.

Monolayer graphene reference used for comparison in electron-phonon coupling and resistivity trends.

Materials

Why these are connected

First-principles electron-phonon interactions and electronic transport in large-angle twisted bilayer graphene

Samples

Commensurate large-angle twisted bilayer graphene supercell with 21.8° twist angle (m,n)=(2,1), 28 atoms.

Commensurate large-angle twisted bilayer graphene supercell with 13.2° twist angle (m,n)=(3,2), 76 atoms.

Monolayer graphene reference used for comparison in electron-phonon coupling and resistivity trends.

Materials

Why these are connected

First-principles electron-phonon interactions and electronic transport in large-angle twisted bilayer graphene

Samples

Commensurate large-angle twisted bilayer graphene supercell with 21.8° twist angle (m,n)=(2,1), 28 atoms.

Commensurate large-angle twisted bilayer graphene supercell with 13.2° twist angle (m,n)=(3,2), 76 atoms.

Monolayer graphene reference used for comparison in electron-phonon coupling and resistivity trends.

Materials

Why these are connected

First-principles electron-phonon interactions and electronic transport in large-angle twisted bilayer graphene

Samples

Commensurate large-angle twisted bilayer graphene supercell with 21.8° twist angle (m,n)=(2,1), 28 atoms.

Commensurate large-angle twisted bilayer graphene supercell with 13.2° twist angle (m,n)=(3,2), 76 atoms.

Monolayer graphene reference used for comparison in electron-phonon coupling and resistivity trends.

Materials

Why these are connected

First-principles electron-phonon interactions and electronic transport in large-angle twisted bilayer graphene

Samples

Commensurate large-angle twisted bilayer graphene supercell with 21.8° twist angle (m,n)=(2,1), 28 atoms.

Commensurate large-angle twisted bilayer graphene supercell with 13.2° twist angle (m,n)=(3,2), 76 atoms.

Monolayer graphene reference used for comparison in electron-phonon coupling and resistivity trends.

Materials

Why these are connected

First-principles electron-phonon interactions and electronic transport in large-angle twisted bilayer graphene

Samples

Commensurate large-angle twisted bilayer graphene supercell with 21.8° twist angle (m,n)=(2,1), 28 atoms.

Commensurate large-angle twisted bilayer graphene supercell with 13.2° twist angle (m,n)=(3,2), 76 atoms.

Monolayer graphene reference used for comparison in electron-phonon coupling and resistivity trends.

Materials

Why these are connected

First-principles electron-phonon interactions and electronic transport in large-angle twisted bilayer graphene

Samples

Commensurate large-angle twisted bilayer graphene supercell with 21.8° twist angle (m,n)=(2,1), 28 atoms.

Commensurate large-angle twisted bilayer graphene supercell with 13.2° twist angle (m,n)=(3,2), 76 atoms.

Monolayer graphene reference used for comparison in electron-phonon coupling and resistivity trends.

Materials

Why these are connected

Properties

Simulations

Properties

Simulations

Properties

Simulations

Properties

Simulations