Magnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles Study

Guilherme S. L. Fabris; Bruno Ipaves; Raphael B. Oliveira; Humberto R. Gutierrez; Marcelo L. Pereira Junior; Douglas S. Galvão

doi:10.1021/acsomega.5c10979

Paper details

Research paper

Computational DFT

Magnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles Study

Guilherme S. L. Fabris, Bruno Ipaves, Raphael B. Oliveira, Humberto R. Gutierrez et al.

Journal Name·2025·10.1021/acsomega.5c10979·arXiv:2509.10207

Samples

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

Pristine monolayer MoS₂ reference used to validate the DFT setup.

2 properties

Simulated Supercell DftMoS₂Studied Material

Pristine monolayer MoSe₂ reference used to validate the DFT setup.

2 properties

Simulated Supercell DftMoSe₂Studied Material

Pristine monolayer WS₂ comparison system.

No measurements recorded

Simulated Supercell DftWS₂Studied Material

Pristine monolayer WSe₂ comparison system.

No measurements recorded

Simulated Supercell DftWSe₂Studied Material

3×3×1 MoS₂ supercell with a monovacancy or divacancy used for adsorption calculations.

4 properties

Simulated Supercell DftMoS₂Studied Material

3×3×1 MoSe₂ supercell with a monovacancy or divacancy used for adsorption calculations.

4 properties

Simulated Supercell DftMoSe₂Studied Material

3×3×1 WS₂ defective comparison supercell.

No measurements recorded

Simulated Supercell DftWS₂Studied Material

3×3×1 WSe₂ defective comparison supercell.

No measurements recorded

Simulated Supercell DftWSe₂Studied Material

Materials

MoS₂

Studied Material

Also known as

molybdenum disulfide

studied material

MoSe₂

Studied Material

Also known as

Why these are connected

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

Magnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles Study | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	a	3.17angstrom	MoS₂	Pristine monolayer MoS₂ reference used to validate the DFT s	—
Xrd Lattice Constant A	a	3.31angstrom	MoSe₂	Pristine monolayer MoSe₂ reference used to validate the DFT	—
Bond Length	Mo-S bond length	2.42angstrom	MoS₂	Pristine monolayer MoS₂ reference used to validate the DFT s	—
Bond Length	Mo-Se bond length	2.54angstrom	MoSe₂	Pristine monolayer MoSe₂ reference used to validate the DFT	—
Magnetic Moment	pristine / vacancy-free response	0µB	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	pristine / vacancy-free response	0µB	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—
Magnetic Moment	NH₃ dissociation on defective MoS₂	0.444µB	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	NH₃ dissociation on defective MoSe₂	2µB	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—
Magnetic Moment	local magnetic moment at Mo site near vacancy under NH₂ adsorption	0.911µB	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	local magnetic moment threshold under NH₂ adsorption	0.5µB	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—
Magnetic Moment	NH₃-induced enhancement of local magnetic moment	21.3%	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	NH₃-induced enhancement of local magnetic moment	200%	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	a	3.17angstrom	MoS₂	Pristine monolayer MoS₂ reference used to validate the DFT s	—
Xrd Lattice Constant A	a	3.31angstrom	MoSe₂	Pristine monolayer MoSe₂ reference used to validate the DFT	—
Bond Length	Mo-S bond length	2.42angstrom	MoS₂	Pristine monolayer MoS₂ reference used to validate the DFT s	—
Bond Length	Mo-Se bond length	2.54angstrom	MoSe₂	Pristine monolayer MoSe₂ reference used to validate the DFT	—
Magnetic Moment	pristine / vacancy-free response	0µB	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	pristine / vacancy-free response	0µB	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—
Magnetic Moment	NH₃ dissociation on defective MoS₂	0.444µB	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	NH₃ dissociation on defective MoSe₂	2µB	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—
Magnetic Moment	local magnetic moment at Mo site near vacancy under NH₂ adsorption	0.911µB	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	local magnetic moment threshold under NH₂ adsorption	0.5µB	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—
Magnetic Moment	NH₃-induced enhancement of local magnetic moment	21.3%	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	NH₃-induced enhancement of local magnetic moment	200%	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	a	3.17angstrom	MoS₂	Pristine monolayer MoS₂ reference used to validate the DFT s	—
Xrd Lattice Constant A	a	3.31angstrom	MoSe₂	Pristine monolayer MoSe₂ reference used to validate the DFT	—
Bond Length	Mo-S bond length	2.42angstrom	MoS₂	Pristine monolayer MoS₂ reference used to validate the DFT s	—
Bond Length	Mo-Se bond length	2.54angstrom	MoSe₂	Pristine monolayer MoSe₂ reference used to validate the DFT	—
Magnetic Moment	pristine / vacancy-free response	0µB	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	pristine / vacancy-free response	0µB	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—
Magnetic Moment	NH₃ dissociation on defective MoS₂	0.444µB	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	NH₃ dissociation on defective MoSe₂	2µB	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—
Magnetic Moment	local magnetic moment at Mo site near vacancy under NH₂ adsorption	0.911µB	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	local magnetic moment threshold under NH₂ adsorption	0.5µB	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—
Magnetic Moment	NH₃-induced enhancement of local magnetic moment	21.3%	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	NH₃-induced enhancement of local magnetic moment	200%	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	a	3.17angstrom	MoS₂	Pristine monolayer MoS₂ reference used to validate the DFT s	—
Xrd Lattice Constant A	a	3.31angstrom	MoSe₂	Pristine monolayer MoSe₂ reference used to validate the DFT	—
Bond Length	Mo-S bond length	2.42angstrom	MoS₂	Pristine monolayer MoS₂ reference used to validate the DFT s	—
Bond Length	Mo-Se bond length	2.54angstrom	MoSe₂	Pristine monolayer MoSe₂ reference used to validate the DFT	—
Magnetic Moment	pristine / vacancy-free response	0µB	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	pristine / vacancy-free response	0µB	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—
Magnetic Moment	NH₃ dissociation on defective MoS₂	0.444µB	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	NH₃ dissociation on defective MoSe₂	2µB	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—
Magnetic Moment	local magnetic moment at Mo site near vacancy under NH₂ adsorption	0.911µB	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	local magnetic moment threshold under NH₂ adsorption	0.5µB	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—
Magnetic Moment	NH₃-induced enhancement of local magnetic moment	21.3%	MoS₂	3×3×1 MoS₂ supercell with a monovacancy or divacancy used fo	—
Magnetic Moment	NH₃-induced enhancement of local magnetic moment	200%	MoSe₂	3×3×1 MoSe₂ supercell with a monovacancy or divacancy used f	—