Vier Jahrzehnte Chemie der planar hyperkoordinierten Verbindungen

Two-dimensional (2D) boron sheets have been successfully synthesized in recent experiments,h owever,s ome important issues remain, including the dynamical instability, high energy,and the active surface of the sheets.Inanattempt to stabilize2 Db oron layers,w eh ave used density functional theory and global minimum search with the particle-swarm optimization method to predict four stable 2D boron hydride layers,n amely the C2/m, Pbcm, Cmmm, and Pmmn sheets. The vibrational normal mode calculations reveal all these structures are dynamically stable,i ndicating potential for successful experimental synthesis.T he calculated Youngs modulus indicates ah igh mechanical strength for the C2/m and Pbcm phases.M ost importantly,t he C2/m, Pbcm, and Pmmn structures exhibit Dirac cones with massless Dirac fermions and the Fermi velocities for the Pbcm and Cmmm structures are even higher than that of graphene.T he Cmmm phase is reported as the first discovery of Dirac ring material among boron-based 2D structures.T he unique electronic structure of the 2D boron hydride sheets makes them ideal for nanoelectronics applications.

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Two‐Dimensional Boron Hydride Sheets: High Stability, Massless Dirac Fermions, and Excellent Mechanical Properties

Jiao

Bell

et al. 2016

Angewandte Chemie

112

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From Two‐ to Three‐Dimensional Structures of a Supertetrahedral Boran Using Density Functional Calculations

et al. 2017

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With help of the DFT calculations and imposing of periodic boundary conditions the geometrical and electronic structures were investigated of two-and three-dimensional boron systems designed on the basis of graphane and diamond lattices in which carbons were replaced with boron tetrahedrons.The consequent studies of two-and three-layer systems resulted in the construction of at hree-dimensional supertetrahedral borane crystal structure.T he two-dimensional supertetrahedral borane structures with less than seven layers are dynamically unstable.A tt he same time the three-dimensional superborane systems were found to be dynamically stable.L ack of the forbidden electronic zone for the studied boron systems testifies that these structures can behave as good conductors.T he lowd ensity of the supertetrahedral borane crystal structures (0.9 gcm À3 )i sc lose to that of water,w hich offers the perspective for their application as aerospace and cosmic materials.

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Two‐Dimensional Boron Hydride Sheets: High Stability, Massless Dirac Fermions, and Excellent Mechanical Properties

et al. 2016

View full text Add to dashboard Cite

Two-dimensional (2D) boron sheets have been successfully synthesized in recent experiments, however, some important issues remain, including the dynamical instability, high energy, and the active surface of the sheets. In an attempt to stabilize 2D boron layers, we have used density functional theory and global minimum search with the particle-swarm optimization method to predict four stable 2D boron hydride layers, namely the C2/m, Pbcm, Cmmm, and Pmmn sheets. The vibrational normal mode calculations reveal all these structures are dynamically stable, indicating potential for successful experimental synthesis. The calculated Young's modulus indicates a high mechanical strength for the C2/m and Pbcm phases. Most importantly, the C2/m, Pbcm, and Pmmn structures exhibit Dirac cones with massless Dirac fermions and the Fermi velocities for the Pbcm and Cmmm structures are even higher than that of graphene. The Cmmm phase is reported as the first discovery of Dirac ring material among boron-based 2D structures. The unique electronic structure of the 2D boron hydride sheets makes them ideal for nanoelectronics applications.

show abstract

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Vier Jahrzehnte Chemie der planar hyperkoordinierten Verbindungen

Cited by 11 publications

References 294 publications

Two‐Dimensional Boron Hydride Sheets: High Stability, Massless Dirac Fermions, and Excellent Mechanical Properties

Two‐Dimensional Boron Hydride Sheets: High Stability, Massless Dirac Fermions, and Excellent Mechanical Properties

From Two‐ to Three‐Dimensional Structures of a Supertetrahedral Boran Using Density Functional Calculations

Two‐Dimensional Boron Hydride Sheets: High Stability, Massless Dirac Fermions, and Excellent Mechanical Properties

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