Molecular dynamics simulation of hydrogen isotope-terminated silicon(111) and (110) surfaces: calculation of vibrational energy relaxation rates of hydrogen isotope stretching modes

Quantum Dynamical Approach to Ultrafast Molecular Desorption from Surfaces

“…Sun et al had earlier calculated the vibrational lifetime of the Si−H stretch mode for H-covered Si(111) and Si(110) surfaces using Bloch−Redfield relaxation theory. , In their model, the vibration−phonon coupling was again assumed to be linear, and the relaxation rate evaluated as The force−force correlation function appearing under the integral was evaluated classically, using a parametrized force field. This approach thus utilizes aspects from perturbation theory and from classical MD.…”

Reduced temperature dependence of hot carrier degradation in deuterated nMOSFETs

“…Given the complex structure of the phonon spectra, the temperature dependence of the isotope effect is not obvious. MD simulations predict slower relaxation of excited Si-H bonds than Si-D bonds even at much elevated temperatures [17]. Van de Walle predicted an increased HC isotope effect at lower than RT [18], based on the observed decrease in coupling of the Si-H bond to the bulk Si modes at lower temperatures [19] and the absence of temperature dependence for Si-D bonds [16].…”

A novel system-bath Hamiltonian for vibration-phonon coupling: Formulation, and application to the relaxation of Si–H and Si–D bending modes of H/D:Si(100)-(2 × 1)

“…In addition to our own work cited above, these include MD [36,37] and AIMD simulations [38], Redfield theory (often connected with MD) [39][40][41][42][43], and perturbation theory according to Fermi's Golden Rule [40,44]. In Ref.…”