Tuning thermal conductivity of nanoporous crystalline silicon by surface passivation: A molecular dynamics study

摘要

Surface passivation of nanoporous crystalline silicon can reduce its thermal conductivity. This was established using equilibrium molecular dynamics simulations. The porosity varied from 8% to 38% while the pore diameter ranged from 1.74 to 2.93 nm. Hydrogen and oxygen passivation reduced thermal conductivity by 11% to 17% and 37% to 51% depending on porosity at 500 K, respectively. The hydrogen passivation effect decreased with increasing temperature. Vibrational spectra of oxygen overlapped with those of silicon at low frequencies. Therefore, oxygen passivation enhanced phonon scattering at solid matrix boundaries, resulting in stronger thermal conductivity reduction than that caused by hydrogen passivation.