Research paper
Computational DFTComputed PhononInteraction of oxygen with pristine and defective MoS₂ monolayers
Murilo Kendjy Onita, Flavio Bento de Oliveira, Andréia Luisa da Rosa
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| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Xrd Lattice Constant A | a = b | 3.16angstrom | — | |||
| Band Gap | direct band gap at K | 1.76eV | — | |||
| Formation Enthalpy | formation enthalpy | -2.63eV | — | |||
| Binding Energy | pristine | -0.55eV/O atom | — | |||
| Binding Energy | V₁Mo-O₂ (non-diss.) | -0.37eV/O atom | — | |||
| Binding Energy | V₁S-O₂ (diss.) | -0.9eV/O atom | — | |||
| Binding Energy | V₂S-O₂ (diss.) | -3.44eV/O atom | — | |||
| Binding Energy | V₁Mo₆S-3O₂ (diss.) | -3.24eV/O atom | — | |||
| Binding Energy | V₁Mo₆S-O₂ (non-diss.) | -0.45eV/O atom | — | |||
| Binding Energy | final configuration | -1.13eV/atom | — | |||
| Oxygen Oo Distance | minimum O-O distance | 6.3angstrom | — | |||
| Bond Length | S-O | 1.48angstrom | — | |||
| Bond Length | Mo-O | 1.7angstrom | — | |||
| Oxygen Oo Distance | O-O distance | 2.78angstrom | — | |||
| Oxygen Oo Distance | O-O distance | 2.38angstrom | — | |||
| Oxygen Oo Distance | O-O bond distance | 1angstrom | — |
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Xrd Lattice Constant A | a = b | 3.16angstrom | — | |||
| Band Gap | direct band gap at K | 1.76eV | — | |||
| Formation Enthalpy | formation enthalpy | -2.63eV | — | |||
| Binding Energy | pristine | -0.55eV/O atom | — | |||
| Binding Energy | V₁Mo-O₂ (non-diss.) | -0.37eV/O atom | — | |||
| Binding Energy | V₁S-O₂ (diss.) | -0.9eV/O atom | — | |||
| Binding Energy | V₂S-O₂ (diss.) | -3.44eV/O atom | — | |||
| Binding Energy | V₁Mo₆S-3O₂ (diss.) | -3.24eV/O atom | — | |||
| Binding Energy | V₁Mo₆S-O₂ (non-diss.) | -0.45eV/O atom | — | |||
| Binding Energy | final configuration | -1.13eV/atom | — | |||
| Oxygen Oo Distance | minimum O-O distance | 6.3angstrom | — | |||
| Bond Length | S-O | 1.48angstrom | — | |||
| Bond Length | Mo-O | 1.7angstrom | — | |||
| Oxygen Oo Distance | O-O distance | 2.78angstrom | — | |||
| Oxygen Oo Distance | O-O distance | 2.38angstrom | — | |||
| Oxygen Oo Distance | O-O bond distance | 1angstrom | — |
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Xrd Lattice Constant A | a = b | 3.16angstrom | — | |||
| Band Gap | direct band gap at K | 1.76eV | — | |||
| Formation Enthalpy | formation enthalpy | -2.63eV | — | |||
| Binding Energy | pristine | -0.55eV/O atom | — | |||
| Binding Energy | V₁Mo-O₂ (non-diss.) | -0.37eV/O atom | — | |||
| Binding Energy | V₁S-O₂ (diss.) | -0.9eV/O atom | — | |||
| Binding Energy | V₂S-O₂ (diss.) | -3.44eV/O atom | — | |||
| Binding Energy | V₁Mo₆S-3O₂ (diss.) | -3.24eV/O atom | — | |||
| Binding Energy | V₁Mo₆S-O₂ (non-diss.) | -0.45eV/O atom | — | |||
| Binding Energy | final configuration | -1.13eV/atom | — | |||
| Oxygen Oo Distance | minimum O-O distance | 6.3angstrom | — | |||
| Bond Length | S-O | 1.48angstrom | — | |||
| Bond Length | Mo-O | 1.7angstrom | — | |||
| Oxygen Oo Distance | O-O distance | 2.78angstrom | — | |||
| Oxygen Oo Distance | O-O distance | 2.38angstrom | — | |||
| Oxygen Oo Distance | O-O bond distance | 1angstrom | — |
| Type | Label | Value | Material | Sample | Condition | Source |
|---|---|---|---|---|---|---|
| Xrd Lattice Constant A | a = b | 3.16angstrom | — | |||
| Band Gap | direct band gap at K | 1.76eV | — | |||
| Formation Enthalpy | formation enthalpy | -2.63eV | — | |||
| Binding Energy | pristine | -0.55eV/O atom | — | |||
| Binding Energy | V₁Mo-O₂ (non-diss.) | -0.37eV/O atom | — | |||
| Binding Energy | V₁S-O₂ (diss.) | -0.9eV/O atom | — | |||
| Binding Energy | V₂S-O₂ (diss.) | -3.44eV/O atom | — | |||
| Binding Energy | V₁Mo₆S-3O₂ (diss.) | -3.24eV/O atom | — | |||
| Binding Energy | V₁Mo₆S-O₂ (non-diss.) | -0.45eV/O atom | — | |||
| Binding Energy | final configuration | -1.13eV/atom | — | |||
| Oxygen Oo Distance | minimum O-O distance | 6.3angstrom | — | |||
| Bond Length | S-O | 1.48angstrom | — | |||
| Bond Length | Mo-O | 1.7angstrom | — | |||
| Oxygen Oo Distance | O-O distance | 2.78angstrom | — | |||
| Oxygen Oo Distance | O-O distance | 2.38angstrom | — | |||
| Oxygen Oo Distance | O-O bond distance | 1angstrom | — |