TY - JOUR

T1 - Three-dimensional carbon Archimedean lattices for high-performance electromechanical actuators

AU - Hung, Nguyen T.

AU - Nugraha, Ahmad R.T.

AU - Saito, Riichiro

N1 - Funding Information:
N.T.H. and A.R.T.N acknowledge the Interdepartmental Doctoral Degree Program for Multidimensional Materials Science Leaders under the Leading Graduate School Program in Tohoku University . R.S. acknowledges JSPS KAKENHI Grant Numbers JP25107005 and JP25286005 .

PY - 2017/12

Y1 - 2017/12

N2 - We propose three-dimensional carbon (3D-C) structures based on the Archimedean lattices (ALs) by combining sp2 bonding in the polygon edges and sp3 bonding in the polygon vertices. By first-principles calculations, four types of 3D-C ALs: (4,82), (3,122), (63), and (44) 3D-Cs are predicted to be stable both dynamically and mechanically among 11 possible ALs, in which the notations (p1,p2,…) are the indices of the AL structures. Depending on their indices, the 3D-C ALs show distinctive electronic properties: the (4,82) 3D-C is an indirect band-gap semiconductor, the (3,122) 3D-C is semimetal, while the (63) and (44) 3D-Cs are metals. Considering the structural deformation due to the changes in their electronic energy bands, we discuss the electromechanical properties of the 3D-C ALs as a function of charge doping. We find a semiconductor-to-metal and semimetallic-to-semiconductor transitions in the (4,82) and (3,122) 3D-Cs as a function of charge doping, respectively. Moreover, the (3,122) 3D-C exhibits a sp2-sp3 phase transformation at high charge doping, which leads to a huge 30% irreversible strain, while the reversible strain in the (4,82) 3D-C is up to 9%, and thus they are quite promising for electromechanical actuators.

AB - We propose three-dimensional carbon (3D-C) structures based on the Archimedean lattices (ALs) by combining sp2 bonding in the polygon edges and sp3 bonding in the polygon vertices. By first-principles calculations, four types of 3D-C ALs: (4,82), (3,122), (63), and (44) 3D-Cs are predicted to be stable both dynamically and mechanically among 11 possible ALs, in which the notations (p1,p2,…) are the indices of the AL structures. Depending on their indices, the 3D-C ALs show distinctive electronic properties: the (4,82) 3D-C is an indirect band-gap semiconductor, the (3,122) 3D-C is semimetal, while the (63) and (44) 3D-Cs are metals. Considering the structural deformation due to the changes in their electronic energy bands, we discuss the electromechanical properties of the 3D-C ALs as a function of charge doping. We find a semiconductor-to-metal and semimetallic-to-semiconductor transitions in the (4,82) and (3,122) 3D-Cs as a function of charge doping, respectively. Moreover, the (3,122) 3D-C exhibits a sp2-sp3 phase transformation at high charge doping, which leads to a huge 30% irreversible strain, while the reversible strain in the (4,82) 3D-C is up to 9%, and thus they are quite promising for electromechanical actuators.

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U2 - 10.1016/j.carbon.2017.09.083

DO - 10.1016/j.carbon.2017.09.083

M3 - Article

AN - SCOPUS:85030175677

VL - 125

SP - 472

EP - 479

JO - Carbon

JF - Carbon

SN - 0008-6223

ER -