TY - JOUR
T1 - N-graphdiyne two-dimensional nanomaterials
T2 - Semiconductors with low thermal conductivity and high stretchability
AU - Mortazavi, Bohayra
AU - Makaremi, Meysam
AU - Shahrokhi, Masoud
AU - Fan, Zheyong
AU - Rabczuk, Timon
N1 - Funding Information:
B. M. and T. R. greatly acknowledge the financial support by European Research Council for COMBAT project (Grant number 615132 ). Z. F. acknowledges the support from the Academy of Finland Center of Excellence program (project 312298 ).
Publisher Copyright:
© 2018 Elsevier Ltd
PY - 2018/10
Y1 - 2018/10
N2 - Most recently, N-graphdiyne two-dimensional (2D) nanomaterials were successfully experimentally realized at the gas/liquid and liquid/liquid interfaces. We accordingly conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of uniaxial tensile simulations reveal that these monolayers can yield remarkably high stretchability or tensile strength depending on the atomic structure and loading direction. Studied N-graphdiyne nanomembranes were found to exhibit semiconducting electronic character, with band-gap values ranging from 0.98 eV to 3.33 eV, based on the HSE06 estimations. The first absorption peak suggests that these 2D structures can absorb visible, IR and NIR light. Ab initio molecular dynamics results reveal that N-graphdiyne 2D structures can withstand at high temperatures, like 2000 K. Thermal conductivities of suspended single-layer N-graphdiyne sheets were predicted to be almost temperature independent and about three orders of magnitude smaller than that of the graphene. The comprehensive insight provided by this work highlights the outstanding physics of N-graphdiyne 2D nanomaterials, and suggest them as highly promising candidates for the design of novel stretchable nanodevices.
AB - Most recently, N-graphdiyne two-dimensional (2D) nanomaterials were successfully experimentally realized at the gas/liquid and liquid/liquid interfaces. We accordingly conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of uniaxial tensile simulations reveal that these monolayers can yield remarkably high stretchability or tensile strength depending on the atomic structure and loading direction. Studied N-graphdiyne nanomembranes were found to exhibit semiconducting electronic character, with band-gap values ranging from 0.98 eV to 3.33 eV, based on the HSE06 estimations. The first absorption peak suggests that these 2D structures can absorb visible, IR and NIR light. Ab initio molecular dynamics results reveal that N-graphdiyne 2D structures can withstand at high temperatures, like 2000 K. Thermal conductivities of suspended single-layer N-graphdiyne sheets were predicted to be almost temperature independent and about three orders of magnitude smaller than that of the graphene. The comprehensive insight provided by this work highlights the outstanding physics of N-graphdiyne 2D nanomaterials, and suggest them as highly promising candidates for the design of novel stretchable nanodevices.
UR - http://www.scopus.com/inward/record.url?scp=85047085510&partnerID=8YFLogxK
U2 - 10.1016/j.carbon.2018.04.090
DO - 10.1016/j.carbon.2018.04.090
M3 - Article
AN - SCOPUS:85047085510
SN - 0008-6223
VL - 137
SP - 57
EP - 67
JO - Carbon
JF - Carbon
ER -