info:eu-repo/semantics/article
Thermal conductance of structured silicon nanocrystals
Fecha
2020-10Registro en:
Bea, Edgar Alejandro; Carusela, María Florencia; Soba, Alejandro; Monastra, Alejandro Gabriel; Mancardo Viotti, Agustin Matias; Thermal conductance of structured silicon nanocrystals; IOP Publishing; Modelling And Simulation In Materials Science And Engineering; 28; 7; 10-2020; 1-15
0965-0393
CONICET Digital
CONICET
Autor
Bea, Edgar Alejandro
Carusela, María Florencia
Soba, Alejandro
Monastra, Alejandro Gabriel
Mancardo Viotti, Agustin Matias
Resumen
We calculate the thermal conductance of a structured silicon nanocrystal with a hole of different sizes. The numerical study is based on non-equilibrium molecular dynamics simulations using two potential models for the interatomic interactions: (i) an empirical Tersoff-Brenner (Tersoff) potential; (ii) a semi-empirical tight binding (TB) potential. TB potential model predicts a similar thermal conductance for the nanocrystal with no hole and with a small size hole, which contrasts with the monotonic decrease predicted by Tersoff potential model. In addition, thermal conductance decreasing is higher for TB potential model when the surface-to-volume ratio increases. This points out that to study thermal properties of nanostructures with high surface-to-volume ratio is mandatory the use of potential models with high transferability to take adequately into account the relevant quantum physical effects due to boundaries and surfaces.