TY - JOUR
T1 - Two-dimensional anti-Van't Hoff/Le Bel array AlB 6 with high stability, unique motif, triple dirac cones, and superconductivity
AU - Song, Bingyi
AU - Zhou, Yuan
AU - Yang, Hui Min
AU - Liao, Ji Hai
AU - Yang, Li Ming
AU - Yang, Xiao Bao
AU - Ganz, Eric
N1 - Publisher Copyright:
© 2019 American Chemical Society.
PY - 2019/2/27
Y1 - 2019/2/27
N2 - We report the discovery of a rule-breaking two-dimensional aluminum boride (AlB 6 -ptAl-array) nanosheet with a planar tetracoordinate aluminum (ptAl) array in a tetragonal lattice by comprehensive crystal structure search, first-principles calculations, and molecular dynamics simulations. It is a brand new 2D material with a unique motif, high stability, and exotic properties. These anti-van't Hoff/Le Bel ptAl-arrays are arranged in a highly ordered way and connected by two sheets of boron rhomboidal strips above and below the array. The regular alignment and strong bonding between the constituents of this material lead to very strong mechanical strength (in-plane Young's modulus Y x = 379, Y y = 437 N/m, much larger than that of graphene, Y = 340 N/m) and high thermal stability (the framework survived simulated annealing at 2080 K for 10 ps). Additionally, electronic structure calculations indicate that it is a rare new material with triple Dirac cones, Dirac-like fermions, and node-loop features. Remarkably, this material is predicted to be a 2D phonon-mediated superconductor with T c = 4.7 K, higher than the boiling point of liquid helium (4.2 K). Surprisingly, the T c can be greatly enhanced up to 30 K by applying tensile strain at 12%. This is much higher than the temperature of liquid hydrogen (20.3 K). These outstanding properties may pave the way for potential applications of an AlB 6 -ptAl-array in nanoelectronics and nanomechanics. This work opens up a new branch of two-dimensional aluminum boride materials for exploration. The present study also opens a field of two-dimensional arrays of anti-van't Hoff/Le Bel motifs for study.
AB - We report the discovery of a rule-breaking two-dimensional aluminum boride (AlB 6 -ptAl-array) nanosheet with a planar tetracoordinate aluminum (ptAl) array in a tetragonal lattice by comprehensive crystal structure search, first-principles calculations, and molecular dynamics simulations. It is a brand new 2D material with a unique motif, high stability, and exotic properties. These anti-van't Hoff/Le Bel ptAl-arrays are arranged in a highly ordered way and connected by two sheets of boron rhomboidal strips above and below the array. The regular alignment and strong bonding between the constituents of this material lead to very strong mechanical strength (in-plane Young's modulus Y x = 379, Y y = 437 N/m, much larger than that of graphene, Y = 340 N/m) and high thermal stability (the framework survived simulated annealing at 2080 K for 10 ps). Additionally, electronic structure calculations indicate that it is a rare new material with triple Dirac cones, Dirac-like fermions, and node-loop features. Remarkably, this material is predicted to be a 2D phonon-mediated superconductor with T c = 4.7 K, higher than the boiling point of liquid helium (4.2 K). Surprisingly, the T c can be greatly enhanced up to 30 K by applying tensile strain at 12%. This is much higher than the temperature of liquid hydrogen (20.3 K). These outstanding properties may pave the way for potential applications of an AlB 6 -ptAl-array in nanoelectronics and nanomechanics. This work opens up a new branch of two-dimensional aluminum boride materials for exploration. The present study also opens a field of two-dimensional arrays of anti-van't Hoff/Le Bel motifs for study.
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U2 - 10.1021/jacs.8b13075
DO - 10.1021/jacs.8b13075
M3 - Article
C2 - 30693774
AN - SCOPUS:85061904001
SN - 0002-7863
VL - 141
SP - 3630
EP - 3640
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 8
ER -