TY - JOUR
T1 - Surface morphology effects on the mechanical and electronic properties of halogenated porous 3C-SiC
T2 - A DFT study
AU - Bermeo-Campos, R.
AU - Madrigal-Carrillo, K.
AU - Perez-Figueroa, S. E.
AU - Calvino, M.
AU - Trejo, A.
AU - Salazar, F.
AU - Miranda, A.
AU - Cruz-Irisson, M.
N1 - Publisher Copyright:
© 2023 Elsevier B.V.
PY - 2023/9/15
Y1 - 2023/9/15
N2 - Silicon carbide nanostructures have been widely studied due to their potential technological applications. However, the theoretical characterization, especially the effect of the surface on the mechanical properties of this material is still underexplored. In this work, we report the electronic and mechanical properties of 3C-SiC nanopores with different pore surfaces and different passivation schemes using a density functional theory approach and the supercell technique. The nanopores were modeled by removing columns of atoms in the [0 0 1] direction, thus creating four types of pores, two with an Only C or Si pore and two with a C or Si-Rich pore surface. All surfaces were passivated with hydrogen, then some atoms of H were replaced with fluorine and chlorine. Results show that pores with a higher concentration of C on the surface have a larger bandgap compared with the Si cases. Moreover, only a few changes can be observed due to passivation. For the mechanical properties the Bulk and Young's modulus were calculated and show that the Only C structures were the most brittle and, for almost all the pores, the H + Cl passivation improve the Bulk modulus.
AB - Silicon carbide nanostructures have been widely studied due to their potential technological applications. However, the theoretical characterization, especially the effect of the surface on the mechanical properties of this material is still underexplored. In this work, we report the electronic and mechanical properties of 3C-SiC nanopores with different pore surfaces and different passivation schemes using a density functional theory approach and the supercell technique. The nanopores were modeled by removing columns of atoms in the [0 0 1] direction, thus creating four types of pores, two with an Only C or Si pore and two with a C or Si-Rich pore surface. All surfaces were passivated with hydrogen, then some atoms of H were replaced with fluorine and chlorine. Results show that pores with a higher concentration of C on the surface have a larger bandgap compared with the Si cases. Moreover, only a few changes can be observed due to passivation. For the mechanical properties the Bulk and Young's modulus were calculated and show that the Only C structures were the most brittle and, for almost all the pores, the H + Cl passivation improve the Bulk modulus.
KW - DFT
KW - Electronic properties
KW - Halogens
KW - Mechanical properties
KW - Porous SiC
UR - http://www.scopus.com/inward/record.url?scp=85160010855&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2023.157481
DO - 10.1016/j.apsusc.2023.157481
M3 - Artículo
AN - SCOPUS:85160010855
SN - 0169-4332
VL - 631
JO - Applied Surface Science
JF - Applied Surface Science
M1 - 157481
ER -