TY - JOUR
T1 - Mechanical and Electronic Properties of Tin Carbide Nanowires
AU - Marcos-Viquez, Alma L.
AU - Miranda, Álvaro
AU - Cruz-Irisson, Miguel
AU - Pérez, Luis A.
N1 - Publisher Copyright:
© 2020 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
PY - 2020/3/1
Y1 - 2020/3/1
N2 - Herein, the mechanical and electronic properties of tin carbide nanowires (NWs) with zinc-blende structure are theoretically investigated using density functional calculations within the generalized gradient approximation. The axes of the studied NWs, which have hexagonal cross sections of six different sizes, are taken along the [111] crystallographic direction, and their surfaces are passivated with either hydrogen or fluorine. The effects of diameter size and chemical passivation on the cohesive energy, electronic structure, and Young's modulus of the various studied NWs are discussed. Moreover, the results obtained are compared with those corresponding to silicon and silicon carbide NWs with similar structures. Finally, the adsorption of carbon monoxide (CO) and nitric oxide (NO) molecules on tin carbide NWs is addressed.
AB - Herein, the mechanical and electronic properties of tin carbide nanowires (NWs) with zinc-blende structure are theoretically investigated using density functional calculations within the generalized gradient approximation. The axes of the studied NWs, which have hexagonal cross sections of six different sizes, are taken along the [111] crystallographic direction, and their surfaces are passivated with either hydrogen or fluorine. The effects of diameter size and chemical passivation on the cohesive energy, electronic structure, and Young's modulus of the various studied NWs are discussed. Moreover, the results obtained are compared with those corresponding to silicon and silicon carbide NWs with similar structures. Finally, the adsorption of carbon monoxide (CO) and nitric oxide (NO) molecules on tin carbide NWs is addressed.
KW - Young's moduli
KW - density functional theory calculations
KW - electronic band structures
KW - gas sensors
KW - silicon carbide nanowires
KW - tin carbide nanowires
UR - http://www.scopus.com/inward/record.url?scp=85078924632&partnerID=8YFLogxK
U2 - 10.1002/pssa.201900590
DO - 10.1002/pssa.201900590
M3 - Artículo
SN - 1862-6300
VL - 217
JO - Physica Status Solidi (A) Applications and Materials Science
JF - Physica Status Solidi (A) Applications and Materials Science
IS - 5
M1 - 1900590
ER -