Research paperComputational DFTComputational AimdComputed PhononDoped two-dimensional diamond: properties and potential applicationsBruno Ipaves, João F. Justo, Biplab Sanyal, Lucy V. C. Assali2023·10.1021/acsaelm.3c01398·arXiv:2308.00124AbstractThis paper examines the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond C₄X₂ (X = B or N) nanosheets in both AA′A′′ and ABC stacking configurations, by first-principles calculations. Those systems consist of three diamond-like graphene sheets, with an undoped graphene layer between two 50% doped ones. The analysis of ab-initio molecular dynamics simulations, phonon dispersion spectra, and Born’s criteria for mechanical stability indicates that all four structures are stable. The C₄N₂ nanosheets exhibit wide indirect band gaps, while the C₄B₂ systems are semiconductors with direct band gaps in the 1.6–2.0 eV range and small effective masses, suggesting potential applications in substrates for high-mobility 2D devices and optoelectronics.Read more
Pristine 2D diamond reference system in AA′A′′ stacking; relaxed calculations converge toward trilayer graphene-like structure.1 characterization1 figureSimulated Supercell DftC₆Studied MaterialExpand
Pristine 2D diamond reference system in ABC stacking; relaxed calculations converge toward trilayer graphene-like structure.1 characterization1 figureSimulated Supercell DftC₆Studied MaterialExpand
AA′A′′-stacked doped 2D diamond C₄B₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄B₂Studied MaterialExpand
ABC-stacked doped 2D diamond C₄B₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄B₂Studied MaterialExpand
AA′A′′-stacked doped 2D diamond C₄N₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄N₂Studied MaterialExpand
ABC-stacked doped 2D diamond C₄N₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄N₂Studied MaterialExpand
Rectangular 12-atom strain-perturbed cells used for elastic-property calculations of C₄B₂ and C₄N2.No measurements recordedSimulatedC₄B₂Studied MaterialC₄N₂Studied MaterialExpand
Research paperComputational DFTComputational AimdComputed PhononDoped two-dimensional diamond: properties and potential applicationsBruno Ipaves, João F. Justo, Biplab Sanyal, Lucy V. C. Assali2023·10.1021/acsaelm.3c01398·arXiv:2308.00124AbstractThis paper examines the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond C₄X₂ (X = B or N) nanosheets in both AA′A′′ and ABC stacking configurations, by first-principles calculations. Those systems consist of three diamond-like graphene sheets, with an undoped graphene layer between two 50% doped ones. The analysis of ab-initio molecular dynamics simulations, phonon dispersion spectra, and Born’s criteria for mechanical stability indicates that all four structures are stable. The C₄N₂ nanosheets exhibit wide indirect band gaps, while the C₄B₂ systems are semiconductors with direct band gaps in the 1.6–2.0 eV range and small effective masses, suggesting potential applications in substrates for high-mobility 2D devices and optoelectronics.Read more
Pristine 2D diamond reference system in AA′A′′ stacking; relaxed calculations converge toward trilayer graphene-like structure.1 characterization1 figureSimulated Supercell DftC₆Studied MaterialExpand
Pristine 2D diamond reference system in ABC stacking; relaxed calculations converge toward trilayer graphene-like structure.1 characterization1 figureSimulated Supercell DftC₆Studied MaterialExpand
AA′A′′-stacked doped 2D diamond C₄B₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄B₂Studied MaterialExpand
ABC-stacked doped 2D diamond C₄B₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄B₂Studied MaterialExpand
AA′A′′-stacked doped 2D diamond C₄N₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄N₂Studied MaterialExpand
ABC-stacked doped 2D diamond C₄N₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄N₂Studied MaterialExpand
Rectangular 12-atom strain-perturbed cells used for elastic-property calculations of C₄B₂ and C₄N2.No measurements recordedSimulatedC₄B₂Studied MaterialC₄N₂Studied MaterialExpand
Research paperComputational DFTComputational AimdComputed PhononDoped two-dimensional diamond: properties and potential applicationsBruno Ipaves, João F. Justo, Biplab Sanyal, Lucy V. C. Assali2023·10.1021/acsaelm.3c01398·arXiv:2308.00124AbstractThis paper examines the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond C₄X₂ (X = B or N) nanosheets in both AA′A′′ and ABC stacking configurations, by first-principles calculations. Those systems consist of three diamond-like graphene sheets, with an undoped graphene layer between two 50% doped ones. The analysis of ab-initio molecular dynamics simulations, phonon dispersion spectra, and Born’s criteria for mechanical stability indicates that all four structures are stable. The C₄N₂ nanosheets exhibit wide indirect band gaps, while the C₄B₂ systems are semiconductors with direct band gaps in the 1.6–2.0 eV range and small effective masses, suggesting potential applications in substrates for high-mobility 2D devices and optoelectronics.Read more
Pristine 2D diamond reference system in AA′A′′ stacking; relaxed calculations converge toward trilayer graphene-like structure.1 characterization1 figureSimulated Supercell DftC₆Studied MaterialExpand
Pristine 2D diamond reference system in ABC stacking; relaxed calculations converge toward trilayer graphene-like structure.1 characterization1 figureSimulated Supercell DftC₆Studied MaterialExpand
AA′A′′-stacked doped 2D diamond C₄B₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄B₂Studied MaterialExpand
ABC-stacked doped 2D diamond C₄B₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄B₂Studied MaterialExpand
AA′A′′-stacked doped 2D diamond C₄N₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄N₂Studied MaterialExpand
ABC-stacked doped 2D diamond C₄N₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄N₂Studied MaterialExpand
Rectangular 12-atom strain-perturbed cells used for elastic-property calculations of C₄B₂ and C₄N2.No measurements recordedSimulatedC₄B₂Studied MaterialC₄N₂Studied MaterialExpand
Research paperComputational DFTComputational AimdComputed PhononDoped two-dimensional diamond: properties and potential applicationsBruno Ipaves, João F. Justo, Biplab Sanyal, Lucy V. C. Assali2023·10.1021/acsaelm.3c01398·arXiv:2308.00124AbstractThis paper examines the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond C₄X₂ (X = B or N) nanosheets in both AA′A′′ and ABC stacking configurations, by first-principles calculations. Those systems consist of three diamond-like graphene sheets, with an undoped graphene layer between two 50% doped ones. The analysis of ab-initio molecular dynamics simulations, phonon dispersion spectra, and Born’s criteria for mechanical stability indicates that all four structures are stable. The C₄N₂ nanosheets exhibit wide indirect band gaps, while the C₄B₂ systems are semiconductors with direct band gaps in the 1.6–2.0 eV range and small effective masses, suggesting potential applications in substrates for high-mobility 2D devices and optoelectronics.Read more
Pristine 2D diamond reference system in AA′A′′ stacking; relaxed calculations converge toward trilayer graphene-like structure.1 characterization1 figureSimulated Supercell DftC₆Studied MaterialExpand
Pristine 2D diamond reference system in ABC stacking; relaxed calculations converge toward trilayer graphene-like structure.1 characterization1 figureSimulated Supercell DftC₆Studied MaterialExpand
AA′A′′-stacked doped 2D diamond C₄B₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄B₂Studied MaterialExpand
ABC-stacked doped 2D diamond C₄B₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄B₂Studied MaterialExpand
AA′A′′-stacked doped 2D diamond C₄N₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄N₂Studied MaterialExpand
ABC-stacked doped 2D diamond C₄N₂ nanosheet.2 characterizations2 properties2 figuresSimulated Supercell DftC₄N₂Studied MaterialExpand
Rectangular 12-atom strain-perturbed cells used for elastic-property calculations of C₄B₂ and C₄N2.No measurements recordedSimulatedC₄B₂Studied MaterialC₄N₂Studied MaterialExpand
