The absolute energy positions of conduction and valence bands of selected semiconducting minerals

  title={The absolute energy positions of conduction and valence bands of selected semiconducting minerals},
  author={Yong Xu and Martin A A Schoonen},
  journal={American Mineralogist},
  pages={543 - 556}
Abstract The absolute energy positions of conduction and valence band edges were compiled for about 50 each semiconducting metal oxide and metal sulfide minerals. The relationships between energy levels at mineral semiconductor-electrolyte interfaces and the activities of these minerals as a catalyst or photocatalyst in aqueous redox reactions are reviewed. The compilation of band edge energies is based on experimental flatband potential data and complementary empirical calculations from… 

First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes.

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Valence band XPS spectra and model calculations find the CBS bonding to be superficially similar to CIGS and CZTS, but the Bi3+ cation have fundamental impacts: giving a low ionisation potential, suggesting that the CdS window layer favoured for CigS andCZTS gives detrimental band alignment, and should be rejected in favour of a better aligned material in order for CBS devices to progress.

Optimal methodology for explicit solvation prediction of band edges of transition metal oxide photocatalysts

The conduction and valence band edges (EC and EV) of a material relative to the water redox potential levels are critical factors governing photocatalytic water splitting activity. Here we discuss

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Band Edge Energy Tuning through Electronic Character Hybridization in Ternary Metal Vanadates

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Thermodynamic Oxidation and Reduction Potentials of Photocatalytic Semiconductors in Aqueous Solution

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Defect‐molecule model calculations of 3d transition metal ions in II‐VI semiconductors

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The anion electronegativity of binary and ternary semiconductors plays an important part as well in electrolytic junctions as in metallic junctions. The position of the top of the valence band EV of

Semiconductor electrodes. 13. Characterization and behavior of n-type zinc oxide, cadmium sulfide, and gallium phosphide electrodes in acetonitrile solutions

The photoelectrochemical behavior of n-ZnO, n-CdS, and n-GaP single crystal semiconductor electrodes was investigated in acetonitrile which contained various electroactive compounds whose standard

Optical band gaps of selected ternary sulfide minerals

Abstract Optical band gaps for a set of 23 ternary and quaternary sulfide minerals have been measured by diffuse reflectance spectroscopy. Comparison of band gaps measured by diffuse reflectance with


The electrochemical properties of semiconducting anodes of TiO2, SrTiO3, BaTiO3, Fe2O3, CdO, CdFe2O4, WO3, PbFe12O19, Pb2Ti1.5W0.5O6.5, Hg2Ta2O7, and Hg2Nb2O7 in photoassisted electrolysis of water

A universal trend in the binding energies of deep impurities in semiconductors

Whereas the conventional practice of referring binding energies of deep donors and acceptors to the band edges of the host semiconductor does not produce transparent chemical trends when the same

First-principles calculation of the electronic structure of the wurtzite semiconductors ZnO and ZnS.

The Zn 3d electrons to strongly interact with the O 2p electrons in ZnO and ZnS and are found to be in excellent agreement with experiment for both semiconductors when the d electrons are explicitly taken into account as valence electrons.

Calculation of optical excitations in cubic semiconductors. I. Electronic structure and linear response.

  • HuangChing
  • Physics
    Physical review. B, Condensed matter
  • 1993
It is argued that optical excitations in semiconductors can be efficiently carried out using the OLCAO method without resorting to empirical methods or model studies.