TY - JOUR
T1 - N-, B-, P-, Al-, As-, and Ga-graphdiyne/graphyne lattices
T2 - First-principles investigation of mechanical, optical and electronic properties
AU - Mortazavi, Bohayra
AU - Shahrokhi, Masoud
AU - Madjet, Mohamed E.
AU - Hussain, Tanveer
AU - Zhuang, Xiaoying
AU - Rabczuk, Timon
N1 - Funding Information:
B. M. and T. R. acknowledge the financial support by European Research Council for COMBAT project (Grant number 615132). B. M. and X. Z. particularly appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). T. H. is indebted to the resources at NCI National Facility systems at the Australian National University.
Publisher Copyright:
© 2019 The Royal Society of Chemistry.
PY - 2019
Y1 - 2019
N2 - Graphdiyne and graphyne are carbon-based two-dimensional (2D) porous atomic lattices with outstanding physics and excellent application prospects for advanced technologies, like nanoelectronics and energy storage systems. During the last few years, B- and N-graphdiyne nanomembranes were experimentally realized. Motivated by the latest experimental advances, in this work, we predicted novel N-, B-, P-, Al-, As-, and Ga-graphdiyne/graphyne 2D lattices. We then conducted density functional theory simulations to obtain the energy minimized structures and explore the mechanical, thermal stability, electronic and optical characteristics of these novel porous nanosheets. The acquired theoretical results reveal that the predicted carbon-based lattices are thermally stable. It was moreover found that these novel 2D nanostructures can exhibit remarkably high tensile strengths or stretchability. The electronic structure analysis reveals a semiconducting electronic character for the predicted monolayers. Moreover, the optical results indicate that the first absorption peaks of the imaginary part of the dielectric function for these novel porous lattices along the in-plane directions are in the visible, IR and near-IR (NIR) ranges of light. This work highlights the outstanding properties of graphdiyne/graphyne lattices and recommends them as promising candidates in the design of stretchable energy storage and nanoelectronics systems.
AB - Graphdiyne and graphyne are carbon-based two-dimensional (2D) porous atomic lattices with outstanding physics and excellent application prospects for advanced technologies, like nanoelectronics and energy storage systems. During the last few years, B- and N-graphdiyne nanomembranes were experimentally realized. Motivated by the latest experimental advances, in this work, we predicted novel N-, B-, P-, Al-, As-, and Ga-graphdiyne/graphyne 2D lattices. We then conducted density functional theory simulations to obtain the energy minimized structures and explore the mechanical, thermal stability, electronic and optical characteristics of these novel porous nanosheets. The acquired theoretical results reveal that the predicted carbon-based lattices are thermally stable. It was moreover found that these novel 2D nanostructures can exhibit remarkably high tensile strengths or stretchability. The electronic structure analysis reveals a semiconducting electronic character for the predicted monolayers. Moreover, the optical results indicate that the first absorption peaks of the imaginary part of the dielectric function for these novel porous lattices along the in-plane directions are in the visible, IR and near-IR (NIR) ranges of light. This work highlights the outstanding properties of graphdiyne/graphyne lattices and recommends them as promising candidates in the design of stretchable energy storage and nanoelectronics systems.
UR - http://www.scopus.com/inward/record.url?scp=85062694113&partnerID=8YFLogxK
U2 - 10.1039/c9tc00082h
DO - 10.1039/c9tc00082h
M3 - Article
AN - SCOPUS:85062694113
SN - 2050-7526
VL - 7
SP - 3025
EP - 3036
JO - Journal of Materials Chemistry C
JF - Journal of Materials Chemistry C
IS - 10
ER -