Unveiling the complex structure-property correlation of defects in 2D materials based on high throughput datasets

Pengru Huang; Ruslan luckin; Maxim Faleev; Nikita Kazeev; Abdalaziz Rashid Al-Maeeni; Daria V. Andreeva; Andrey Ustyuzhanin; Alexander Tormasov; A. H. Castro Neto; Kostya S. Novoselov

doi:10.48550/arXiv.2010.09435

Paper details

Research paper

Computational DFTHigh Throughput Screening

Unveiling the complex structure-property correlation of defects in 2D materials based on high throughput datasets

Pengru Huang, Ruslan luckin, Maxim Faleev, Nikita Kazeev et al.

2022·10.48550/arXiv.2010.09435·arXiv:2212.02110

Samples

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

8x8 monolayer MoS₂ supercell used for simple point-defect calculations.

12 properties

Simulated Supercell DftMoS₂Studied Material

8x8 monolayer WSe₂ supercell used for simple point-defect calculations.

No measurements recorded

Simulated Supercell DftWSe₂Studied Material

Monolayer MoS₂ supercell used for randomly generated high-density vacancy/substitution defect configurations.

No measurements recorded

Simulated Supercell DftMoS₂Studied Material

Monolayer WSe₂ supercell used for randomly generated high-density vacancy/substitution defect configurations.

No measurements recorded

Simulated Supercell DftWSe₂Studied Material

Monolayer hBN supercell used for randomly generated high-density defect configurations.

No measurements recorded

Simulated Supercell DftBNStudied Material

Monolayer GaSe supercell used for randomly generated high-density defect configurations.

No measurements recorded

Simulated Supercell DftGaSeStudied Material

Monolayer InSe supercell used for randomly generated high-density defect configurations.

No measurements recorded

Simulated Supercell DftInSeStudied Material

Monolayer black phosphorus supercell used for randomly generated high-density defect configurations.

No measurements recorded

Simulated Supercell DftPStudied Material

Materials

MoS₂

Studied Material

studied material

WSe₂

Studied Material

studied material

hBN

Why these are connected

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

Unveiling the complex structure-property correlation of defects in 2D materials based on high throughput datasets | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Formation Energy	Mo vacancy	7.12eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy	S vacancy	2.65eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy	W substitution	0.167eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy	Se substitution	0.279eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap	pristine band gap	1.81eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	V₃ defects	~4.1eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	V₁-type defects	~2.2eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	two S vacancies	~0.1eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	substitution-only defects	few tens of meV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap Range	vacancy defect levels inside band gap	0.1-0.4eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap Range	substitutional defect states relative to band edges	~10meV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap Range	converged band gap group	~0.3eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—

Properties

Type	Label	Value	Material	Sample	Source
Formation Energy	Mo vacancy	7.12eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy	S vacancy	2.65eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy	W substitution	0.167eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy	Se substitution	0.279eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap	pristine band gap	1.81eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	V₃ defects	~4.1eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	V₁-type defects	~2.2eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	two S vacancies	~0.1eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	substitution-only defects	few tens of meV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap Range	vacancy defect levels inside band gap	0.1-0.4eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap Range	substitutional defect states relative to band edges	~10meV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap Range	converged band gap group	~0.3eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—

Properties

Type	Label	Value	Material	Sample	Source
Formation Energy	Mo vacancy	7.12eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy	S vacancy	2.65eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy	W substitution	0.167eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy	Se substitution	0.279eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap	pristine band gap	1.81eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	V₃ defects	~4.1eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	V₁-type defects	~2.2eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	two S vacancies	~0.1eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	substitution-only defects	few tens of meV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap Range	vacancy defect levels inside band gap	0.1-0.4eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap Range	substitutional defect states relative to band edges	~10meV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap Range	converged band gap group	~0.3eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—

Properties

Type	Label	Value	Material	Sample	Source
Formation Energy	Mo vacancy	7.12eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy	S vacancy	2.65eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy	W substitution	0.167eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy	Se substitution	0.279eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap	pristine band gap	1.81eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	V₃ defects	~4.1eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	V₁-type defects	~2.2eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	two S vacancies	~0.1eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Formation Energy Range	substitution-only defects	few tens of meV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap Range	vacancy defect levels inside band gap	0.1-0.4eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap Range	substitutional defect states relative to band edges	~10meV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—
Electronic Band Gap Range	converged band gap group	~0.3eV	MoS₂	8x8 monolayer MoS₂ supercell used for simple point-defect ca	—