TY - JOUR

T1 - A random walk on spheres based kinetic Monte Carlo method for simulation of the fluctuation-limited bimolecular reactions

AU - Sabelfeld, Karl K.

PY - 2018/1/1

Y1 - 2018/1/1

N2 - To simulate spatially inhomogeneous bimolecular reactions driven by diffusion and tunneling we suggest a new stochastic algorithm which combines the well known Random Walk on Spheres (RWS) method and the kinetic Monte Carlo algorithm. This drastically decreases the computer time in the case of diffusion, and especially for low concentrations. This is the case, for instance, when the annihilation of spatially separate electrons and holes in a disordered semiconductor is studied. The method treats all kinds of reactions involved in a unified stochastic kinetic scheme. In particular, along the diffusion and tunneling, nonradiative recombinations in defect sites are taken into account. To validate the simulation algorithm, we compare our simulation results with the asymptotics of the intensity of annihilation which is known from theoretical predictions. Also, we compare the stochastic algorithms with finite-difference methods.

AB - To simulate spatially inhomogeneous bimolecular reactions driven by diffusion and tunneling we suggest a new stochastic algorithm which combines the well known Random Walk on Spheres (RWS) method and the kinetic Monte Carlo algorithm. This drastically decreases the computer time in the case of diffusion, and especially for low concentrations. This is the case, for instance, when the annihilation of spatially separate electrons and holes in a disordered semiconductor is studied. The method treats all kinds of reactions involved in a unified stochastic kinetic scheme. In particular, along the diffusion and tunneling, nonradiative recombinations in defect sites are taken into account. To validate the simulation algorithm, we compare our simulation results with the asymptotics of the intensity of annihilation which is known from theoretical predictions. Also, we compare the stochastic algorithms with finite-difference methods.

KW - Electron–hole kinetics

KW - Fluctuation-limited reactions

KW - Nonradiative recombination

KW - Photoluminescence

KW - Reaction–diffusion kinetics

KW - COAGULATION EQUATION

KW - Electron-hole kinetics

KW - MODEL

KW - Reaction-diffusion kinetics

UR - http://www.scopus.com/inward/record.url?scp=84963801002&partnerID=8YFLogxK

U2 - 10.1016/j.matcom.2016.03.011

DO - 10.1016/j.matcom.2016.03.011

M3 - Article

AN - SCOPUS:84963801002

VL - 143

SP - 46

EP - 56

JO - Mathematics and Computers in Simulation

JF - Mathematics and Computers in Simulation

SN - 0378-4754

ER -