Ab initio studies of electronic structure of defects in PbTe

Understanding the detailed electronic structure of deep defect states in narrow band-gap semiconductors has been a challenging problem. Recently, self-consistent ab initio calculations within density functional theory (DFT) using supercell models have been successful in tackling this problem. In this paper, we carry out such calculations in PbTe, a well-known narrow band-gap semiconductor, for a large class of defects: cationic and anionic substitutional impurities of different valence, and cationic and anionic vacancies. For the cationic defects, we study a series of compounds RPb2n-1Te2n, where R is vacancy or monovalent, divalent, or trivalent atom; for the anionic defects, we study compounds MPb2nTe2n-1, where M is vacancy, S, Se or I. We find that the density of states (DOS) near the top of the valence band and the bottom of the conduction band get significantly modified for most of these defects. This suggests that the transport properties of PbTe in the presence of impurities can not be interpreted by simple carrier doping concepts, confirming such ideas developed from qualitative and semi-quantitative arguments

Resonant States in the Electronic Structure of the High Performance Thermoelectrics AgPbmSbTe_{m}SbTe_{2+m}$ ; The Role of Ag-Sb Microstructures

Ab initio electronic structure calculations based on gradient corrected density functional theory were performed on a class of novel quaternary compounds AgPb$_{m}SbTe$_{2+m}$, which were found to be excellent high temperature thermoelctrics with large figure of merit ZT ~2.2 at 800K. We find that resonant states appear near the top of the valence and bottom of the conduction bands of bulk PbTe when Ag and Sb replace Pb. These states can be understood in terms of modified Te-Ag(Sb) bonds. Electronic structure near the gap depends sensitively on the microstructural arrangements of Ag-Sb atoms, suggesting that large ZT values may originate from the nature of these ordering arrangements.Comment: Accepted in Physical Review Letter

Aerosol optical properties and composition over a table top complex mining area in a monsoon trough region

Aerosol physiochemical properties over a varied mining plateau region at the eastern end of a monsoon trough are reported for the first time and analyzed at different time scales. Aerosol optical depth (single scattering albedo, SSA) is found to be 0.49 (0.9) in pre-monsoon, 0.4 (0.94) in monsoon, 0.46 (0.92) in post-monsoon, and 0.36 (0.89) in winter, with an annual mean of 0.43 (0.91). The volume-size distribution is tri-modal, with 0.02 (ultra-fine), 0.2 (accumulation) and 7 (coarse) µm, but with seasonal signatures. The angstrom exponent (AE) varies along with the AOD, especially in winter, although they are inversely related to each other during monsoons; the increase in size may be due to the effect of humidity. AODbc varies between 13.4%–4.7% of the total aerosols, with the highest contribution in March, when forest burning in the north east is at its peak. BC is the lowest in July, the mid monsoon month with the minimum biomass burning and brick-kiln activities. It is likely that the interactions of various minerals and intermittent rains help keep the aerosol size in a mixed state with regard to the relation between AE and AOD, although more work is needed to confirm this. The chemical composition of aerosols is derived from an aerosol chemical model based on the measured amount of black carbon and the assumed components

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Theory of optical spectra of polar quantum wells: Temperature effects

Theoretical and numerical calculations of the optical absorption spectra of excitons interacting with longitudinal-optical phonons in quasi-2D polar semiconductors are presented. In II-VI semiconductor quantum wells, exciton binding energy can be tuned on- and off-resonance with the longitudinal-optical phonon energy by varying the quantum well width. A comprehensive picture of this tunning effect on the temperature-dependent exciton absorption spectrum is derived, using the exciton Green's function formalism at finite temperature. The effective exciton-phonon interaction is included in the Bethe-Salpeter equation. Numerical results are illustrated for ZnSe-based quantum wells. At low temperatures, both a single exciton peak as well as a continuum resonance state are found in the optical absorption spectra. By contrast, at high enough temperatures, a splitting of the exciton line due to the real phonon absorption processes is predicted. Possible previous experimental observations of this splitting are discussed.Comment: 10 pages, 9 figures, to appear in Phys. Rev. B. Permanent address: [email protected]