Systematic Study of Electron Localization in an Amorphous Semiconductor

We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to the experiments, we systematically study the dependence of electron localization on basis set, density functional and spin polarization using the first principles density functional code Siesta. We briefly compare three different schemes for characterizing localization: information entropy, inverse participation ratio and spatial variance. Our results show that to accurately describe defect structures within self consistent density functional theory, a rich basis set is necessary. Our study revealed that the localization of the wave function associated with the defect states decreases with larger basis sets and there is some enhancement of localization from GGA relative to LDA. Spin localization results obtained via LSDA calculations, are in reasonable agreement with experiment and with previous LSDA calculations on a-Si:H models.Comment: 16 pages, 11 Postscript figures, To appear in Phys. Rev.

A Self-Consistent First-Principles Technique Having Linear Scaling

An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this respect it is related to the technique of Li, Nunes and Vanderbilt. The density matrix is expressed in terms of localized support functions, and a matrix of variational parameters, L, having a finite spatial range. The total energy is minimized with respect to both the support functions and the elements of the L matrix. The method is variational, and becomes exact as the ranges of the support functions and the L matrix are increased. We have tested the method on crystalline silicon systems containing up to 216 atoms, and we discuss some of these results.Comment: 12 pages, REVTeX, 2 figure

Phonon driven transport in amorphous semiconductors: Transition probabilities

Inspired by Holstein's work on small polaron hopping, the evolution equations of localized states and extended states in presence of atomic vibrations are derived for an amorphous semiconductor. The transition probabilities are obtained for four types of transitions: from one localized state to another localized state, from a localized state to an extended state, from an extended state to a localized state, and from one extended state to another extended state. At a temperature not too low, any process involving localized state is activated. The computed mobility of the transitions between localized states agrees with the observed `hopping mobility'. We suggest that the observed `drift mobility' originates from the transitions from localized states to extended states. Analysis of the transition probability from an extended state to a localized state suggests that there exists a short-lifetime belt of extended states inside conduction band or valence band. It agrees with the fact that photoluminescence lifetime decreases with frequency in a-Si/SiO$_{2}$ quantum well while photoluminescence lifetime is not sensitive to frequency in c-Si/SiO$_{2}$ structure.Comment: 41 pages, 3 figures, submitted to Phys. Rev.

Atomic structures beyond the spherical approximation along with PNC as conjectured explanations to Urbach tailing in neutral isolated ytterbium

In this paper, we try to give an explanation to the spectacular Urbach tailing associated to ytterbium. This rare earth element performs odd spectra due to its 5f-electron shell configuration and complexity of its transition dynamics within band structure. Ytterbium particular forbidden band alteration has been associated to two major inconsistencies: calculating atomic single-particle wave functions and spectra without taking into account the non-spherical effects and neglecting the high parity non conserving (PNC) amplitudes in ytterbium absorption-emission spectra. The actual band structure calculation has been achieved within the Hartree-Fock-Slater approximation. It led to a noticeable blue shift resulting in narrowing the forbidden band from upper edge. Parity non conserving (PNC) amplitudes were also proposed as an explanation to width reduction from both upper and lower band edges. The relative extent of these reductions seems to coincide with Urbach tailing dimensions recorded in recent studies