Surface Effects on LCAO Electronic Bandstructure and Vibrational Properties of Isolated Pbs Nanopart

来源 :SNEC 第七届(2013)国际太阳能产业及光伏工程(上海)论坛 | 被引量 : 0次 | 上传用户:edu009
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  The properties of PbS are potentially applicable to a variety of advanced photovoltaic concepts,including multiple exciton generation (MEG) cells and the hot carrier solar cell (HCSC).The symmetry of the electronic bandstructure lends itself readily to MEG and the large mass difference between the constituents of the binary compound.In addition to quantum confinement,surface effects are known to contribute significantly to the properties of nanoparticles with diameters similar to their Bohr radius.Here,a simple and general analytical model is employed to estimate the size of surface dipole moments in spherical nanoparticles.This is then used as a correction to an LCAO electronic bandstructure and the resonant atomic vibrations produced within the harmonic approximation.Empirical and ab-initio input parameters are used to produce the bandstructures.The size of electronic and phononic bandgaps are quantitatively assessed with this technique for PbS nanoparticles and nanoparticle superlattices.Confinement effects are explored.Criteria required to produce substantial mini-bands are determined.The modified surface conditions lead to surface states not available in the bulk material.Reasonable agreement is obtained between these semi-empirical results relative to sophisticated density functional theory (DFT) where comparisons can be made.Decay pathways and energy loss mechanisms for advanced photovoltaic cells are discussed qualitatively.
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