Research paperComputational DFTComputational PhononBilayer borophene: The effects of substrate and stackingShobair Mohammadi Mozvashi, Mojde Rezaee Kivi, Meysam Bagheri TaganiarXiv·2022·10.1038/s41598-022-18076-0·arXiv:2206.00987AbstractFirst-principles calculations are used to study bilayer β12 borophene, comparing relaxed AA stacking, a constrained preferred AA model with one covalent interlayer bond per unit cell, substrate-supported bilayers on Ag(111), Al(111), and Au(111), and AB stacking. The work examines interlayer distance, binding/adhesion energetics, charge transfer, phonon stability, and mechanical properties. The AB stacking is found to be dynamically stable in freestanding form, while substrate-supported and compressed AA structures favor covalent interlayer bonding.Read more
Freestanding monolayer β12 borophene used as the reference layer for bilayer calculations.3 propertiesSimulated Supercell DftBStudied MaterialExpand
Freestanding relaxed AA-stacked bilayer β12 borophene.1 characterization7 properties1 figureSimulated Supercell DftBStudied MaterialExpand
Constrained preferred AA-stacked bilayer β12 borophene with one covalent interlayer bond per unit cell.7 propertiesSimulated Supercell DftBStudied MaterialExpand
Ag(111)-supported bilayer β12 borophene.6 propertiesSimulated Supercell DftBStudied MaterialAgSubstrate / DielectricExpand
Al(111)-supported bilayer β12 borophene.6 propertiesSimulated Supercell DftBStudied MaterialAlSubstrate / DielectricExpand
Au(111)-supported bilayer β12 borophene.6 propertiesSimulated Supercell DftBStudied MaterialAuSubstrate / DielectricExpand
Freestanding relaxed AB-stacked bilayer β12 borophene.1 characterization7 properties1 figureSimulated Supercell DftBStudied MaterialExpand
Research paperComputational DFTComputational PhononBilayer borophene: The effects of substrate and stackingShobair Mohammadi Mozvashi, Mojde Rezaee Kivi, Meysam Bagheri TaganiarXiv·2022·10.1038/s41598-022-18076-0·arXiv:2206.00987AbstractFirst-principles calculations are used to study bilayer β12 borophene, comparing relaxed AA stacking, a constrained preferred AA model with one covalent interlayer bond per unit cell, substrate-supported bilayers on Ag(111), Al(111), and Au(111), and AB stacking. The work examines interlayer distance, binding/adhesion energetics, charge transfer, phonon stability, and mechanical properties. The AB stacking is found to be dynamically stable in freestanding form, while substrate-supported and compressed AA structures favor covalent interlayer bonding.Read more
Freestanding monolayer β12 borophene used as the reference layer for bilayer calculations.3 propertiesSimulated Supercell DftBStudied MaterialExpand
Freestanding relaxed AA-stacked bilayer β12 borophene.1 characterization7 properties1 figureSimulated Supercell DftBStudied MaterialExpand
Constrained preferred AA-stacked bilayer β12 borophene with one covalent interlayer bond per unit cell.7 propertiesSimulated Supercell DftBStudied MaterialExpand
Ag(111)-supported bilayer β12 borophene.6 propertiesSimulated Supercell DftBStudied MaterialAgSubstrate / DielectricExpand
Al(111)-supported bilayer β12 borophene.6 propertiesSimulated Supercell DftBStudied MaterialAlSubstrate / DielectricExpand
Au(111)-supported bilayer β12 borophene.6 propertiesSimulated Supercell DftBStudied MaterialAuSubstrate / DielectricExpand
Freestanding relaxed AB-stacked bilayer β12 borophene.1 characterization7 properties1 figureSimulated Supercell DftBStudied MaterialExpand
Research paperComputational DFTComputational PhononBilayer borophene: The effects of substrate and stackingShobair Mohammadi Mozvashi, Mojde Rezaee Kivi, Meysam Bagheri TaganiarXiv·2022·10.1038/s41598-022-18076-0·arXiv:2206.00987AbstractFirst-principles calculations are used to study bilayer β12 borophene, comparing relaxed AA stacking, a constrained preferred AA model with one covalent interlayer bond per unit cell, substrate-supported bilayers on Ag(111), Al(111), and Au(111), and AB stacking. The work examines interlayer distance, binding/adhesion energetics, charge transfer, phonon stability, and mechanical properties. The AB stacking is found to be dynamically stable in freestanding form, while substrate-supported and compressed AA structures favor covalent interlayer bonding.Read more
Freestanding monolayer β12 borophene used as the reference layer for bilayer calculations.3 propertiesSimulated Supercell DftBStudied MaterialExpand
Freestanding relaxed AA-stacked bilayer β12 borophene.1 characterization7 properties1 figureSimulated Supercell DftBStudied MaterialExpand
Constrained preferred AA-stacked bilayer β12 borophene with one covalent interlayer bond per unit cell.7 propertiesSimulated Supercell DftBStudied MaterialExpand
Ag(111)-supported bilayer β12 borophene.6 propertiesSimulated Supercell DftBStudied MaterialAgSubstrate / DielectricExpand
Al(111)-supported bilayer β12 borophene.6 propertiesSimulated Supercell DftBStudied MaterialAlSubstrate / DielectricExpand
Au(111)-supported bilayer β12 borophene.6 propertiesSimulated Supercell DftBStudied MaterialAuSubstrate / DielectricExpand
Freestanding relaxed AB-stacked bilayer β12 borophene.1 characterization7 properties1 figureSimulated Supercell DftBStudied MaterialExpand
Research paperComputational DFTComputational PhononBilayer borophene: The effects of substrate and stackingShobair Mohammadi Mozvashi, Mojde Rezaee Kivi, Meysam Bagheri TaganiarXiv·2022·10.1038/s41598-022-18076-0·arXiv:2206.00987AbstractFirst-principles calculations are used to study bilayer β12 borophene, comparing relaxed AA stacking, a constrained preferred AA model with one covalent interlayer bond per unit cell, substrate-supported bilayers on Ag(111), Al(111), and Au(111), and AB stacking. The work examines interlayer distance, binding/adhesion energetics, charge transfer, phonon stability, and mechanical properties. The AB stacking is found to be dynamically stable in freestanding form, while substrate-supported and compressed AA structures favor covalent interlayer bonding.Read more
Freestanding monolayer β12 borophene used as the reference layer for bilayer calculations.3 propertiesSimulated Supercell DftBStudied MaterialExpand
Freestanding relaxed AA-stacked bilayer β12 borophene.1 characterization7 properties1 figureSimulated Supercell DftBStudied MaterialExpand
Constrained preferred AA-stacked bilayer β12 borophene with one covalent interlayer bond per unit cell.7 propertiesSimulated Supercell DftBStudied MaterialExpand
Ag(111)-supported bilayer β12 borophene.6 propertiesSimulated Supercell DftBStudied MaterialAgSubstrate / DielectricExpand
Al(111)-supported bilayer β12 borophene.6 propertiesSimulated Supercell DftBStudied MaterialAlSubstrate / DielectricExpand
Au(111)-supported bilayer β12 borophene.6 propertiesSimulated Supercell DftBStudied MaterialAuSubstrate / DielectricExpand
Freestanding relaxed AB-stacked bilayer β12 borophene.1 characterization7 properties1 figureSimulated Supercell DftBStudied MaterialExpand
