Surface morphology effects on the mechanical and electronic properties of halogenated porous 3C-SiC: A DFT study
Por:
Bermeo-Campos R., Madrigal-Carrillo K., Perez-Figueroa S.E., Calvino M., Trejo A., Salazar F., Miranda A., Cruz-Irisson M.
Publicada:
1 ene 2023
Ahead of Print:
1 may 2023
Resumen:
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. © 2023 Elsevier B.V.
Filiaciones:
Bermeo-Campos R.:
Instituto Politécnico Nacional, ESIME Culhuacan, Av. Santa Ana 1000, Ciudad de México, San Francisco Culhuacan, 04440, Mexico
Madrigal-Carrillo K.:
Instituto Politécnico Nacional, ESIME Culhuacan, Av. Santa Ana 1000, Ciudad de México, San Francisco Culhuacan, 04440, Mexico
Perez-Figueroa S.E.:
Instituto Politécnico Nacional, ESIME Culhuacan, Av. Santa Ana 1000, Ciudad de México, San Francisco Culhuacan, 04440, Mexico
Laboratorio de Fisicoquímica Analítica, Unidad de Investigación Multidisciplinaria, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuautitlán Izcalli, Edo. Méx., 54700, Mexico
Calvino M.:
Instituto Politécnico Nacional, ESIME Culhuacan, Av. Santa Ana 1000, Ciudad de México, San Francisco Culhuacan, 04440, Mexico
Trejo A.:
Instituto Politécnico Nacional, ESIME Culhuacan, Av. Santa Ana 1000, Ciudad de México, San Francisco Culhuacan, 04440, Mexico
Salazar F.:
Instituto Politécnico Nacional, ESIME Culhuacan, Av. Santa Ana 1000, Ciudad de México, San Francisco Culhuacan, 04440, Mexico
Miranda A.:
Instituto Politécnico Nacional, ESIME Culhuacan, Av. Santa Ana 1000, Ciudad de México, San Francisco Culhuacan, 04440, Mexico
Cruz-Irisson M.:
Instituto Politécnico Nacional, ESIME Culhuacan, Av. Santa Ana 1000, Ciudad de México, San Francisco Culhuacan, 04440, Mexico
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