Atomic modeling of surface photovoltage: Application to Si(1 1 1):H

The dependence of surface photovoltages on the wavelength of light are obtained for the first time from an atomic model and ab initio calculations. Photovoltages follow from a time-dependent density matrix treatment using a basis set of Kohn–Sham orbitals and a steady state solution for the time-dependent density matrix. An application to a H-terminated Si(1 1 1) surface gives the main features of calculated photovoltage versus incident photon energies in agreement with experimental trends. Our treatment can be implemented for a wide class of photo-electronic materials relevant to solar energy capture.