Dynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer Sliding

Heeju Kim; Gunn Kim

doi:10.1016/j.surfin.2025.106720

Paper details

Research paper

Computational DFTComputational AimdComputed PLComputed Raman

Dynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer Sliding

Heeju Kim, Gunn Kim

2025·10.1016/j.surfin.2025.106720·arXiv:2501.15088

Samples

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

GaN monolayer reference structure used in the DFT study.

2 characterizations3 properties2 figures

ExperimentalGaNStudied Material

AA' stacked GaN bilayer with buckled relaxed geometry.

2 characterizations6 properties2 figures

SimulatedGaNStudied Material

AB' stacked GaN bilayer.

2 characterizations6 properties2 figures

SimulatedGaNStudied Material

AC' stacked GaN bilayer.

2 characterizations5 properties2 figures

SimulatedGaNStudied Material

Materials

GaN

Studied Material

Also known as

2D GaNgallium nitride

studied material

Characterization

Calculated Band Structure

Why these are connected

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

Dynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer Sliding | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	in-plane lattice constant	3.206angstrom	GaN	GaN monolayer reference structure used in the DFT study.	—
Xrd Lattice Constant A	in-plane lattice constant	3.266angstrom	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Xrd Lattice Constant A	in-plane lattice constant	3.204angstrom	GaN	AB' stacked GaN bilayer.	—
Xrd Lattice Constant A	in-plane lattice constant	3.204angstrom	GaN	AC' stacked GaN bilayer.	—
Bond Length	Ga-N bond length	1.851angstrom	GaN	GaN monolayer reference structure used in the DFT study.	—
Bond Length	Ga-N bond length	1.887angstrom	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Bond Length	Ga-N bond length	1.85angstrom	GaN	AB' stacked GaN bilayer.	—
Bond Length	Ga-N bond length	1.85angstrom	GaN	AC' stacked GaN bilayer.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	120deg	GaN	GaN monolayer reference structure used in the DFT study.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	119.9deg	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	120deg	GaN	AB' stacked GaN bilayer.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	120deg	GaN	AC' stacked GaN bilayer.	—
Interlayer Distance	interlayer distance	2.394angstrom	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Interlayer Distance	interlayer distance	3.594angstrom	GaN	AB' stacked GaN bilayer.	—
Interlayer Distance	interlayer distance	3.913angstrom	GaN	AC' stacked GaN bilayer.	—
Relative Energy	minimum-energy configuration relative to independent monolayers	-64meV	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Relative Energy	relative energy versus AA' stacking	282meV	GaN	AB' stacked GaN bilayer.	—
Relative Energy	relative energy versus AA' stacking	304meV	GaN	AC' stacked GaN bilayer.	—
Relative Energy	local minimum relative to AB' stacking	-1meV	GaN	AB' stacked GaN bilayer.	—
Buckling Amplitude	out-of-plane displacement between Ga and N atoms	6.9pm	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	in-plane lattice constant	3.206angstrom	GaN	GaN monolayer reference structure used in the DFT study.	—
Xrd Lattice Constant A	in-plane lattice constant	3.266angstrom	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Xrd Lattice Constant A	in-plane lattice constant	3.204angstrom	GaN	AB' stacked GaN bilayer.	—
Xrd Lattice Constant A	in-plane lattice constant	3.204angstrom	GaN	AC' stacked GaN bilayer.	—
Bond Length	Ga-N bond length	1.851angstrom	GaN	GaN monolayer reference structure used in the DFT study.	—
Bond Length	Ga-N bond length	1.887angstrom	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Bond Length	Ga-N bond length	1.85angstrom	GaN	AB' stacked GaN bilayer.	—
Bond Length	Ga-N bond length	1.85angstrom	GaN	AC' stacked GaN bilayer.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	120deg	GaN	GaN monolayer reference structure used in the DFT study.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	119.9deg	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	120deg	GaN	AB' stacked GaN bilayer.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	120deg	GaN	AC' stacked GaN bilayer.	—
Interlayer Distance	interlayer distance	2.394angstrom	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Interlayer Distance	interlayer distance	3.594angstrom	GaN	AB' stacked GaN bilayer.	—
Interlayer Distance	interlayer distance	3.913angstrom	GaN	AC' stacked GaN bilayer.	—
Relative Energy	minimum-energy configuration relative to independent monolayers	-64meV	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Relative Energy	relative energy versus AA' stacking	282meV	GaN	AB' stacked GaN bilayer.	—
Relative Energy	relative energy versus AA' stacking	304meV	GaN	AC' stacked GaN bilayer.	—
Relative Energy	local minimum relative to AB' stacking	-1meV	GaN	AB' stacked GaN bilayer.	—
Buckling Amplitude	out-of-plane displacement between Ga and N atoms	6.9pm	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	in-plane lattice constant	3.206angstrom	GaN	GaN monolayer reference structure used in the DFT study.	—
Xrd Lattice Constant A	in-plane lattice constant	3.266angstrom	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Xrd Lattice Constant A	in-plane lattice constant	3.204angstrom	GaN	AB' stacked GaN bilayer.	—
Xrd Lattice Constant A	in-plane lattice constant	3.204angstrom	GaN	AC' stacked GaN bilayer.	—
Bond Length	Ga-N bond length	1.851angstrom	GaN	GaN monolayer reference structure used in the DFT study.	—
Bond Length	Ga-N bond length	1.887angstrom	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Bond Length	Ga-N bond length	1.85angstrom	GaN	AB' stacked GaN bilayer.	—
Bond Length	Ga-N bond length	1.85angstrom	GaN	AC' stacked GaN bilayer.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	120deg	GaN	GaN monolayer reference structure used in the DFT study.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	119.9deg	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	120deg	GaN	AB' stacked GaN bilayer.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	120deg	GaN	AC' stacked GaN bilayer.	—
Interlayer Distance	interlayer distance	2.394angstrom	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Interlayer Distance	interlayer distance	3.594angstrom	GaN	AB' stacked GaN bilayer.	—
Interlayer Distance	interlayer distance	3.913angstrom	GaN	AC' stacked GaN bilayer.	—
Relative Energy	minimum-energy configuration relative to independent monolayers	-64meV	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Relative Energy	relative energy versus AA' stacking	282meV	GaN	AB' stacked GaN bilayer.	—
Relative Energy	relative energy versus AA' stacking	304meV	GaN	AC' stacked GaN bilayer.	—
Relative Energy	local minimum relative to AB' stacking	-1meV	GaN	AB' stacked GaN bilayer.	—
Buckling Amplitude	out-of-plane displacement between Ga and N atoms	6.9pm	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	in-plane lattice constant	3.206angstrom	GaN	GaN monolayer reference structure used in the DFT study.	—
Xrd Lattice Constant A	in-plane lattice constant	3.266angstrom	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Xrd Lattice Constant A	in-plane lattice constant	3.204angstrom	GaN	AB' stacked GaN bilayer.	—
Xrd Lattice Constant A	in-plane lattice constant	3.204angstrom	GaN	AC' stacked GaN bilayer.	—
Bond Length	Ga-N bond length	1.851angstrom	GaN	GaN monolayer reference structure used in the DFT study.	—
Bond Length	Ga-N bond length	1.887angstrom	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Bond Length	Ga-N bond length	1.85angstrom	GaN	AB' stacked GaN bilayer.	—
Bond Length	Ga-N bond length	1.85angstrom	GaN	AC' stacked GaN bilayer.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	120deg	GaN	GaN monolayer reference structure used in the DFT study.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	119.9deg	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	120deg	GaN	AB' stacked GaN bilayer.	—
Bond Angle	Ga-N-Ga/N-Ga-N bond angle	120deg	GaN	AC' stacked GaN bilayer.	—
Interlayer Distance	interlayer distance	2.394angstrom	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Interlayer Distance	interlayer distance	3.594angstrom	GaN	AB' stacked GaN bilayer.	—
Interlayer Distance	interlayer distance	3.913angstrom	GaN	AC' stacked GaN bilayer.	—
Relative Energy	minimum-energy configuration relative to independent monolayers	-64meV	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—
Relative Energy	relative energy versus AA' stacking	282meV	GaN	AB' stacked GaN bilayer.	—
Relative Energy	relative energy versus AA' stacking	304meV	GaN	AC' stacked GaN bilayer.	—
Relative Energy	local minimum relative to AB' stacking	-1meV	GaN	AB' stacked GaN bilayer.	—
Buckling Amplitude	out-of-plane displacement between Ga and N atoms	6.9pm	GaN	AA' stacked GaN bilayer with buckled relaxed geometry.	—

Dynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer Sliding

Samples

GaN monolayer reference structure used in the DFT study.

AA' stacked GaN bilayer with buckled relaxed geometry.

AB' stacked GaN bilayer.

AC' stacked GaN bilayer.

Materials

Characterization

Why these are connected

Dynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer Sliding

Samples

GaN monolayer reference structure used in the DFT study.

AA' stacked GaN bilayer with buckled relaxed geometry.

AB' stacked GaN bilayer.

AC' stacked GaN bilayer.

Materials

Characterization

Why these are connected

Dynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer Sliding

Samples

GaN monolayer reference structure used in the DFT study.

AA' stacked GaN bilayer with buckled relaxed geometry.

AB' stacked GaN bilayer.

AC' stacked GaN bilayer.

Materials

Characterization

Why these are connected

Dynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer Sliding

Samples

GaN monolayer reference structure used in the DFT study.

AA' stacked GaN bilayer with buckled relaxed geometry.

AB' stacked GaN bilayer.

AC' stacked GaN bilayer.

Materials

Characterization

Why these are connected

Dynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer Sliding

Samples

GaN monolayer reference structure used in the DFT study.

AA' stacked GaN bilayer with buckled relaxed geometry.

AB' stacked GaN bilayer.

AC' stacked GaN bilayer.

Materials

Characterization

Why these are connected

Dynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer Sliding

Samples

GaN monolayer reference structure used in the DFT study.

AA' stacked GaN bilayer with buckled relaxed geometry.

AB' stacked GaN bilayer.

AC' stacked GaN bilayer.

Materials

Characterization

Why these are connected

Dynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer Sliding

Samples

GaN monolayer reference structure used in the DFT study.

AA' stacked GaN bilayer with buckled relaxed geometry.

AB' stacked GaN bilayer.

AC' stacked GaN bilayer.

Materials

Characterization

Why these are connected

Dynamic Modulation of Electronic and Optical Properties in GaN Bilayers by Interlayer Sliding

Samples

GaN monolayer reference structure used in the DFT study.

AA' stacked GaN bilayer with buckled relaxed geometry.

AB' stacked GaN bilayer.

AC' stacked GaN bilayer.

Materials

Characterization

Why these are connected

Properties

Simulations

Properties

Simulations

Properties

Simulations

Properties

Simulations