Limited Diffusion of Silicon in GaN: A DFT Study Supported by Experimental Evidence

Karol Kawka; Pawel Kempisty; Akira Kusaba; Krzysztof Golyga; Karol Pozyczka; Michal Fijalkowski; Michal Bockowski

doi:10.1063/5.0325381

Paper details

Research paper

Computational DFTComputational PhononTheoretical

Limited Diffusion of Silicon in GaN: A DFT Study Supported by Experimental Evidence

Karol Kawka, Pawel Kempisty, Akira Kusaba, Krzysztof Golyga et al.

arXiv preprint·2025·10.1063/5.0325381·arXiv:2503.21382

Samples

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

3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substitution on a Ga site and one Ga vacancy, used to study vacancy-mediated Si diffusion in GaN.

6 properties

Simulated Supercell DftGaNStudied MaterialSiStudied Material

Materials

GaN

Studied Material

studied material

silicon

Studied Material

Also known as

studied material

Why these are connected

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

Limited Diffusion of Silicon in GaN: A DFT Study Supported by Experimental Evidence | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	a	3.214angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Xrd Lattice Constant C	c	5.231angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Xrd Lattice Constant A	a (Expt.)	3.189angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Xrd Lattice Constant C	c (Expt.)	5.185angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Diffusion Coefficient	lateral vs polar comparison	two orders of magnitude higher than polar direction	GaN Si	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Diffusion Coefficient	upper bound	1e-9cm²/s	GaN Si	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	a	3.214angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Xrd Lattice Constant C	c	5.231angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Xrd Lattice Constant A	a (Expt.)	3.189angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Xrd Lattice Constant C	c (Expt.)	5.185angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Diffusion Coefficient	lateral vs polar comparison	two orders of magnitude higher than polar direction	GaN Si	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Diffusion Coefficient	upper bound	1e-9cm²/s	GaN Si	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	a	3.214angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Xrd Lattice Constant C	c	5.231angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Xrd Lattice Constant A	a (Expt.)	3.189angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Xrd Lattice Constant C	c (Expt.)	5.185angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Diffusion Coefficient	lateral vs polar comparison	two orders of magnitude higher than polar direction	GaN Si	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Diffusion Coefficient	upper bound	1e-9cm²/s	GaN Si	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	a	3.214angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Xrd Lattice Constant C	c	5.231angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Xrd Lattice Constant A	a (Expt.)	3.189angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Xrd Lattice Constant C	c (Expt.)	5.185angstrom	GaN	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Diffusion Coefficient	lateral vs polar comparison	two orders of magnitude higher than polar direction	GaN Si	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—
Diffusion Coefficient	upper bound	1e-9cm²/s	GaN Si	3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substi	—

Limited Diffusion of Silicon in GaN: A DFT Study Supported by Experimental Evidence

Samples

3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substitution on a Ga site and one Ga vacancy, used to study vacancy-mediated Si diffusion in GaN.

Materials

Why these are connected

Limited Diffusion of Silicon in GaN: A DFT Study Supported by Experimental Evidence

Samples

3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substitution on a Ga site and one Ga vacancy, used to study vacancy-mediated Si diffusion in GaN.

Materials

Why these are connected

Limited Diffusion of Silicon in GaN: A DFT Study Supported by Experimental Evidence

Samples

3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substitution on a Ga site and one Ga vacancy, used to study vacancy-mediated Si diffusion in GaN.

Materials

Why these are connected

Limited Diffusion of Silicon in GaN: A DFT Study Supported by Experimental Evidence

Samples

3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substitution on a Ga site and one Ga vacancy, used to study vacancy-mediated Si diffusion in GaN.

Materials

Why these are connected

Limited Diffusion of Silicon in GaN: A DFT Study Supported by Experimental Evidence

Samples

3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substitution on a Ga site and one Ga vacancy, used to study vacancy-mediated Si diffusion in GaN.

Materials

Why these are connected

Limited Diffusion of Silicon in GaN: A DFT Study Supported by Experimental Evidence

Samples

3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substitution on a Ga site and one Ga vacancy, used to study vacancy-mediated Si diffusion in GaN.

Materials

Why these are connected

Limited Diffusion of Silicon in GaN: A DFT Study Supported by Experimental Evidence

Samples

3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substitution on a Ga site and one Ga vacancy, used to study vacancy-mediated Si diffusion in GaN.

Materials

Why these are connected

Limited Diffusion of Silicon in GaN: A DFT Study Supported by Experimental Evidence

Samples

3a√3 × 3a√3 × 3c GaN bulk supercell containing one Si substitution on a Ga site and one Ga vacancy, used to study vacancy-mediated Si diffusion in GaN.

Materials

Why these are connected

Properties

Simulations

Properties

Simulations

Properties

Simulations

Properties

Simulations