Reevaluating the electrical impact of atomic carbon impurities in MoS2

James Ramsey; Faiza Alhamed; J. P. Goss; P. R. Briddon; M. J. Rayson

doi:10.1063/1.3318254

Paper details

Research paper

Computational DFTComputed PhononTheoretical

Reevaluating the electrical impact of atomic carbon impurities in MoS₂

James Ramsey, Faiza Alhamed, J. P. Goss, P. R. Briddon et al.

arXiv preprint·2025·10.1063/1.3318254·arXiv:2506.21115

Samples

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

Pristine monolayer MoS₂ supercell used as the reference system for defect energetics and electronic structure calculations.

8 properties

Simulated Supercell DftMoS₂Studied Material

Monolayer MoS₂ supercell containing substitutional carbon at a Mo site (CMo).

3 properties

Simulated Supercell DftMoS₂Studied MaterialCReference Material

Monolayer MoS₂ supercell containing a di-carbon substitution at a Mo site ((C₂)Mo).

1 property

Simulated Supercell DftMoS₂Studied MaterialCReference Material

Monolayer MoS₂ supercell containing carbon substitution on a sulfur site (CS).

1 property

Simulated Supercell DftMoS₂Studied MaterialCReference Material

Interstitial carbon complex in monolayer MoS₂ (CMoCi), the equilibrium form of Ci discussed in the paper.

5 properties

Simulated Supercell DftMoS₂Studied MaterialCReference MaterialSReference Material

Carbon-sulfur-interstitial complex (CS-Si) in monolayer MoS2, identified as a particularly stable configuration.

1 property

Simulated Supercell DftMoS₂Studied MaterialCReference MaterialSReference Material

Materials

MoS₂

Studied Material

Also known as

monolayer MoS₂pristine MoS₂

studied material

carbon

Reference Material

Why these are connected

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

Reevaluating the electrical impact of atomic carbon impurities in MoS2 | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Condition	Source
Xrd Lattice Constant A	in-plane lattice constant	3.2angstrom	MoS₂	Pristine monolayer MoS₂ supercell used as the reference syst		—
Band Gap	electronic band gap	1.64eV	MoS₂	Pristine monolayer MoS₂ supercell used as the reference syst		—
Bond Length	Mo-S bond length	2.42angstrom	MoS₂	Pristine monolayer MoS₂ supercell used as the reference syst		—
Formation Energy	CMo	4.7eV	MoS₂ C	Monolayer MoS₂ supercell containing substitutional carbon at		—
Formation Energy	CS	3.7eV	MoS₂ C	Monolayer MoS₂ supercell containing carbon substitution on a		—
Formation Energy	(C₂)Mo	3.2eV	MoS₂ C	Monolayer MoS₂ supercell containing a di-carbon substitution		—
Formation Energy	CS-Si	3.1eV	MoS₂ C S	Carbon-sulfur-interstitial complex (CS-Si) in monolayer MoS₂		—
Formation Energy	CMoCi	4.8eV	MoS₂ C S	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Formation Energy	VMo	4.8eV	MoS₂ C	Pristine monolayer MoS₂ supercell used as the reference syst		—
Formation Energy	VS	2.8eV	MoS₂ S	Pristine monolayer MoS₂ supercell used as the reference syst		—
Formation Energy	Si	0.9eV	MoS₂ S	Pristine monolayer MoS₂ supercell used as the reference syst		—
Energy Difference	CS_i above CMoC_i	0.9eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	CMo_i above CMoC_i	0.4eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	CBridge_i above CMoC_i	0.5eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	CS-Si relative stabilization vs CMoC_i	1.7eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	C₃-fold_Mo relative to C₆-fold_Mo	2.6eV	MoS₂ C	Pristine monolayer MoS₂ supercell used as the reference syst		—
Energy Difference	C₄-fold_Mo relative to C₃-fold_Mo	0.6eV	MoS₂ C	Pristine monolayer MoS₂ supercell used as the reference syst		—
Bond Length	C-S bond length	1.74angstrom	MoS₂ C	Monolayer MoS₂ supercell containing substitutional carbon at		—
Bond Length	C-C bond length	1.57angstrom	MoS₂ C	Monolayer MoS₂ supercell containing substitutional carbon at		—
Ir Band Position	IR band	957cm⁻¹	MoS₂	—	—	—
Ir Band Position	IR band	969cm⁻¹	MoS₂	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Xrd Lattice Constant A	in-plane lattice constant	3.2angstrom	MoS₂	Pristine monolayer MoS₂ supercell used as the reference syst		—
Band Gap	electronic band gap	1.64eV	MoS₂	Pristine monolayer MoS₂ supercell used as the reference syst		—
Bond Length	Mo-S bond length	2.42angstrom	MoS₂	Pristine monolayer MoS₂ supercell used as the reference syst		—
Formation Energy	CMo	4.7eV	MoS₂ C	Monolayer MoS₂ supercell containing substitutional carbon at		—
Formation Energy	CS	3.7eV	MoS₂ C	Monolayer MoS₂ supercell containing carbon substitution on a		—
Formation Energy	(C₂)Mo	3.2eV	MoS₂ C	Monolayer MoS₂ supercell containing a di-carbon substitution		—
Formation Energy	CS-Si	3.1eV	MoS₂ C S	Carbon-sulfur-interstitial complex (CS-Si) in monolayer MoS₂		—
Formation Energy	CMoCi	4.8eV	MoS₂ C S	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Formation Energy	VMo	4.8eV	MoS₂ C	Pristine monolayer MoS₂ supercell used as the reference syst		—
Formation Energy	VS	2.8eV	MoS₂ S	Pristine monolayer MoS₂ supercell used as the reference syst		—
Formation Energy	Si	0.9eV	MoS₂ S	Pristine monolayer MoS₂ supercell used as the reference syst		—
Energy Difference	CS_i above CMoC_i	0.9eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	CMo_i above CMoC_i	0.4eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	CBridge_i above CMoC_i	0.5eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	CS-Si relative stabilization vs CMoC_i	1.7eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	C₃-fold_Mo relative to C₆-fold_Mo	2.6eV	MoS₂ C	Pristine monolayer MoS₂ supercell used as the reference syst		—
Energy Difference	C₄-fold_Mo relative to C₃-fold_Mo	0.6eV	MoS₂ C	Pristine monolayer MoS₂ supercell used as the reference syst		—
Bond Length	C-S bond length	1.74angstrom	MoS₂ C	Monolayer MoS₂ supercell containing substitutional carbon at		—
Bond Length	C-C bond length	1.57angstrom	MoS₂ C	Monolayer MoS₂ supercell containing substitutional carbon at		—
Ir Band Position	IR band	957cm⁻¹	MoS₂	—	—	—
Ir Band Position	IR band	969cm⁻¹	MoS₂	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Xrd Lattice Constant A	in-plane lattice constant	3.2angstrom	MoS₂	Pristine monolayer MoS₂ supercell used as the reference syst		—
Band Gap	electronic band gap	1.64eV	MoS₂	Pristine monolayer MoS₂ supercell used as the reference syst		—
Bond Length	Mo-S bond length	2.42angstrom	MoS₂	Pristine monolayer MoS₂ supercell used as the reference syst		—
Formation Energy	CMo	4.7eV	MoS₂ C	Monolayer MoS₂ supercell containing substitutional carbon at		—
Formation Energy	CS	3.7eV	MoS₂ C	Monolayer MoS₂ supercell containing carbon substitution on a		—
Formation Energy	(C₂)Mo	3.2eV	MoS₂ C	Monolayer MoS₂ supercell containing a di-carbon substitution		—
Formation Energy	CS-Si	3.1eV	MoS₂ C S	Carbon-sulfur-interstitial complex (CS-Si) in monolayer MoS₂		—
Formation Energy	CMoCi	4.8eV	MoS₂ C S	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Formation Energy	VMo	4.8eV	MoS₂ C	Pristine monolayer MoS₂ supercell used as the reference syst		—
Formation Energy	VS	2.8eV	MoS₂ S	Pristine monolayer MoS₂ supercell used as the reference syst		—
Formation Energy	Si	0.9eV	MoS₂ S	Pristine monolayer MoS₂ supercell used as the reference syst		—
Energy Difference	CS_i above CMoC_i	0.9eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	CMo_i above CMoC_i	0.4eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	CBridge_i above CMoC_i	0.5eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	CS-Si relative stabilization vs CMoC_i	1.7eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	C₃-fold_Mo relative to C₆-fold_Mo	2.6eV	MoS₂ C	Pristine monolayer MoS₂ supercell used as the reference syst		—
Energy Difference	C₄-fold_Mo relative to C₃-fold_Mo	0.6eV	MoS₂ C	Pristine monolayer MoS₂ supercell used as the reference syst		—
Bond Length	C-S bond length	1.74angstrom	MoS₂ C	Monolayer MoS₂ supercell containing substitutional carbon at		—
Bond Length	C-C bond length	1.57angstrom	MoS₂ C	Monolayer MoS₂ supercell containing substitutional carbon at		—
Ir Band Position	IR band	957cm⁻¹	MoS₂	—	—	—
Ir Band Position	IR band	969cm⁻¹	MoS₂	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Xrd Lattice Constant A	in-plane lattice constant	3.2angstrom	MoS₂	Pristine monolayer MoS₂ supercell used as the reference syst		—
Band Gap	electronic band gap	1.64eV	MoS₂	Pristine monolayer MoS₂ supercell used as the reference syst		—
Bond Length	Mo-S bond length	2.42angstrom	MoS₂	Pristine monolayer MoS₂ supercell used as the reference syst		—
Formation Energy	CMo	4.7eV	MoS₂ C	Monolayer MoS₂ supercell containing substitutional carbon at		—
Formation Energy	CS	3.7eV	MoS₂ C	Monolayer MoS₂ supercell containing carbon substitution on a		—
Formation Energy	(C₂)Mo	3.2eV	MoS₂ C	Monolayer MoS₂ supercell containing a di-carbon substitution		—
Formation Energy	CS-Si	3.1eV	MoS₂ C S	Carbon-sulfur-interstitial complex (CS-Si) in monolayer MoS₂		—
Formation Energy	CMoCi	4.8eV	MoS₂ C S	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Formation Energy	VMo	4.8eV	MoS₂ C	Pristine monolayer MoS₂ supercell used as the reference syst		—
Formation Energy	VS	2.8eV	MoS₂ S	Pristine monolayer MoS₂ supercell used as the reference syst		—
Formation Energy	Si	0.9eV	MoS₂ S	Pristine monolayer MoS₂ supercell used as the reference syst		—
Energy Difference	CS_i above CMoC_i	0.9eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	CMo_i above CMoC_i	0.4eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	CBridge_i above CMoC_i	0.5eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	CS-Si relative stabilization vs CMoC_i	1.7eV	MoS₂ C	Interstitial carbon complex in monolayer MoS₂ (CMoCi), the e		—
Energy Difference	C₃-fold_Mo relative to C₆-fold_Mo	2.6eV	MoS₂ C	Pristine monolayer MoS₂ supercell used as the reference syst		—
Energy Difference	C₄-fold_Mo relative to C₃-fold_Mo	0.6eV	MoS₂ C	Pristine monolayer MoS₂ supercell used as the reference syst		—
Bond Length	C-S bond length	1.74angstrom	MoS₂ C	Monolayer MoS₂ supercell containing substitutional carbon at		—
Bond Length	C-C bond length	1.57angstrom	MoS₂ C	Monolayer MoS₂ supercell containing substitutional carbon at		—
Ir Band Position	IR band	957cm⁻¹	MoS₂	—	—	—
Ir Band Position	IR band	969cm⁻¹	MoS₂	—	—	—