The role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles study

Ö. C. Yelgel

doi:10.5488/CMP.26.43703

Paper details

Research paper

Computational DFTComputed Band Structure

The role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles study

Ö. C. Yelgel

Condensed Matter Physics·2023·10.5488/CMP.26.43703·arXiv:2401.09365

Samples

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

Pristine monolayer Janus MoSSe.

1 characterization2 properties1 figure

Simulated Supercell DftMoSSeStudied Material

Pristine monolayer graphene-like AlN (g-AlN).

1 characterization2 properties1 figure

Simulated Supercell DftAlNStudied Material

Stable pristine SMoSe/g-AlN van der Waals heterostructure in the Mo–N stacking configuration.

1 characterization5 properties1 figure

Simulated Supercell DftMoSSeStudied MaterialAlNStudied Material

SMoSe/g-AlN heterostructure with a single N vacancy in the g-AlN layer (VN).

1 characterization1 figure

Simulated Supercell DftMoSSeStudied MaterialAlNStudied Material

SMoSe/g-AlN heterostructure with a single Al vacancy in the g-AlN layer (VAl).

1 characterization1 property1 figure

Simulated Supercell DftMoSSeStudied MaterialAlNStudied Material

Materials

MoSSe

Studied Material

Also known as

Janus MoSSeSMoSeSeMoS

studied material

g-AlN

Why these are connected

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

The role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles study | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	a	3.248angstrom	MoSSe	Pristine monolayer Janus MoSSe.	—
Xrd Lattice Constant A	a	3.169angstrom	AlN	Pristine monolayer graphene-like AlN (g-AlN).	—
Xrd Lattice Constant A	a	3.169angstrom	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Substrate Thickness	interface distance hi	3.013angstrom	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Formation Energy	formation energy	99.282meV/atom	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Band Gap	direct band gap	1.502eV	MoSSe	Pristine monolayer Janus MoSSe.	—
Band Gap	indirect band gap	3.455eV	AlN	Pristine monolayer graphene-like AlN (g-AlN).	—
Band Gap	indirect band gap	1.627eV	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Band Gap	defect-state band gap region	1.358eV	MoSSe AlN	SMoSe/g-AlN heterostructure with a single Al vacancy in the	—
Lattice Mismatch	lattice mismatch	2.43%	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	a	3.248angstrom	MoSSe	Pristine monolayer Janus MoSSe.	—
Xrd Lattice Constant A	a	3.169angstrom	AlN	Pristine monolayer graphene-like AlN (g-AlN).	—
Xrd Lattice Constant A	a	3.169angstrom	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Substrate Thickness	interface distance hi	3.013angstrom	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Formation Energy	formation energy	99.282meV/atom	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Band Gap	direct band gap	1.502eV	MoSSe	Pristine monolayer Janus MoSSe.	—
Band Gap	indirect band gap	3.455eV	AlN	Pristine monolayer graphene-like AlN (g-AlN).	—
Band Gap	indirect band gap	1.627eV	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Band Gap	defect-state band gap region	1.358eV	MoSSe AlN	SMoSe/g-AlN heterostructure with a single Al vacancy in the	—
Lattice Mismatch	lattice mismatch	2.43%	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	a	3.248angstrom	MoSSe	Pristine monolayer Janus MoSSe.	—
Xrd Lattice Constant A	a	3.169angstrom	AlN	Pristine monolayer graphene-like AlN (g-AlN).	—
Xrd Lattice Constant A	a	3.169angstrom	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Substrate Thickness	interface distance hi	3.013angstrom	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Formation Energy	formation energy	99.282meV/atom	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Band Gap	direct band gap	1.502eV	MoSSe	Pristine monolayer Janus MoSSe.	—
Band Gap	indirect band gap	3.455eV	AlN	Pristine monolayer graphene-like AlN (g-AlN).	—
Band Gap	indirect band gap	1.627eV	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Band Gap	defect-state band gap region	1.358eV	MoSSe AlN	SMoSe/g-AlN heterostructure with a single Al vacancy in the	—
Lattice Mismatch	lattice mismatch	2.43%	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	a	3.248angstrom	MoSSe	Pristine monolayer Janus MoSSe.	—
Xrd Lattice Constant A	a	3.169angstrom	AlN	Pristine monolayer graphene-like AlN (g-AlN).	—
Xrd Lattice Constant A	a	3.169angstrom	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Substrate Thickness	interface distance hi	3.013angstrom	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Formation Energy	formation energy	99.282meV/atom	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Band Gap	direct band gap	1.502eV	MoSSe	Pristine monolayer Janus MoSSe.	—
Band Gap	indirect band gap	3.455eV	AlN	Pristine monolayer graphene-like AlN (g-AlN).	—
Band Gap	indirect band gap	1.627eV	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—
Band Gap	defect-state band gap region	1.358eV	MoSSe AlN	SMoSe/g-AlN heterostructure with a single Al vacancy in the	—
Lattice Mismatch	lattice mismatch	2.43%	MoSSe AlN	Stable pristine SMoSe/g-AlN van der Waals heterostructure in	—

The role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles study

Samples

Pristine monolayer Janus MoSSe.

Pristine monolayer graphene-like AlN (g-AlN).

Stable pristine SMoSe/g-AlN van der Waals heterostructure in the Mo–N stacking configuration.

SMoSe/g-AlN heterostructure with a single N vacancy in the g-AlN layer (VN).

SMoSe/g-AlN heterostructure with a single Al vacancy in the g-AlN layer (VAl).

Materials

Why these are connected

The role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles study

Samples

Pristine monolayer Janus MoSSe.

Pristine monolayer graphene-like AlN (g-AlN).

Stable pristine SMoSe/g-AlN van der Waals heterostructure in the Mo–N stacking configuration.

SMoSe/g-AlN heterostructure with a single N vacancy in the g-AlN layer (VN).

SMoSe/g-AlN heterostructure with a single Al vacancy in the g-AlN layer (VAl).

Materials

Why these are connected

The role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles study

Samples

Pristine monolayer Janus MoSSe.

Pristine monolayer graphene-like AlN (g-AlN).

Stable pristine SMoSe/g-AlN van der Waals heterostructure in the Mo–N stacking configuration.

SMoSe/g-AlN heterostructure with a single N vacancy in the g-AlN layer (VN).

SMoSe/g-AlN heterostructure with a single Al vacancy in the g-AlN layer (VAl).

Materials

Why these are connected

The role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles study

Samples

Pristine monolayer Janus MoSSe.

Pristine monolayer graphene-like AlN (g-AlN).

Stable pristine SMoSe/g-AlN van der Waals heterostructure in the Mo–N stacking configuration.

SMoSe/g-AlN heterostructure with a single N vacancy in the g-AlN layer (VN).

SMoSe/g-AlN heterostructure with a single Al vacancy in the g-AlN layer (VAl).

Materials

Why these are connected

The role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles study

Samples

Pristine monolayer Janus MoSSe.

Pristine monolayer graphene-like AlN (g-AlN).

Stable pristine SMoSe/g-AlN van der Waals heterostructure in the Mo–N stacking configuration.

SMoSe/g-AlN heterostructure with a single N vacancy in the g-AlN layer (VN).

SMoSe/g-AlN heterostructure with a single Al vacancy in the g-AlN layer (VAl).

Materials

Why these are connected

The role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles study

Samples

Pristine monolayer Janus MoSSe.

Pristine monolayer graphene-like AlN (g-AlN).

Stable pristine SMoSe/g-AlN van der Waals heterostructure in the Mo–N stacking configuration.

SMoSe/g-AlN heterostructure with a single N vacancy in the g-AlN layer (VN).

SMoSe/g-AlN heterostructure with a single Al vacancy in the g-AlN layer (VAl).

Materials

Why these are connected

The role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles study

Samples

Pristine monolayer Janus MoSSe.

Pristine monolayer graphene-like AlN (g-AlN).

Stable pristine SMoSe/g-AlN van der Waals heterostructure in the Mo–N stacking configuration.

SMoSe/g-AlN heterostructure with a single N vacancy in the g-AlN layer (VN).

SMoSe/g-AlN heterostructure with a single Al vacancy in the g-AlN layer (VAl).

Materials

Why these are connected

The role of intrinsic atomic defects in a Janus MoSSe/XN (X = Al, Ga) heterostructure: a first principles study

Samples

Pristine monolayer Janus MoSSe.

Pristine monolayer graphene-like AlN (g-AlN).

Stable pristine SMoSe/g-AlN van der Waals heterostructure in the Mo–N stacking configuration.

SMoSe/g-AlN heterostructure with a single N vacancy in the g-AlN layer (VN).

SMoSe/g-AlN heterostructure with a single Al vacancy in the g-AlN layer (VAl).

Materials

Why these are connected

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties