Oxygen vacancy levels and electron transport in Al(2)O(3)

Liu, D.; Clark, S.J.; Robertson, J.

doi:10.1063/1.3293440

All Outputs (7)

Screened exchange density functional applied to solids (2010)
Journal Article
Clark, S. J., & Robertson, J. (2010). Screened exchange density functional applied to solids. Physical review B, 82(8), Article 085208. https://doi.org/10.1103/physrevb.82.085208

Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation (2010)
Journal Article
Milman, V., Refson, K., Clark, S., Pickard, C., Yates, J., Gao, S. -., …Segall, M. (2010). Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation. Journal of molecular structure. Theochem, 954(1-3, SI), 22-35. https://doi.org/10.1016/j.theochem.2009.12.040

Role of Clay Minerals in Oil-Forming Reactions (2010)
Journal Article
Geatches, D. L., Clark, S. J., & Greenwell, H. C. (2010). Role of Clay Minerals in Oil-Forming Reactions. The Journal of Physical Chemistry A, 114(10), 3569-3575. https://doi.org/10.1021/jp9096869

Mineral-catalyzed decarboxylation reactions are important in both crude oil formation and, increasingly, biofuel production. In this study we examined decarboxylation reactions of a model fatty acid, propionic acid, C2H5COOH, to an alkane, C2H6, in a... Read More about Role of Clay Minerals in Oil-Forming Reactions.

Understanding the optical spectroscopy of amphiphilic molecular rectifiers: A density functional approach (2010)
Journal Article
Tan, O., Clark, S., Szablewski, M., & Cross, G. (2010). Understanding the optical spectroscopy of amphiphilic molecular rectifiers: A density functional approach. The Journal of Chemical Physics, 133(24), Article 244702. https://doi.org/10.1063/1.3516177

We present results of first principles density functional theory calculations of the electronic and atomic structural properties of model Z-type Langmuir–Blodgett (LB) layers comprising amphiphilic quinolinium tricyanoquinodimethanide (Q3CNQ) chromop... Read More about Understanding the optical spectroscopy of amphiphilic molecular rectifiers: A density functional approach.

ELECTRONIC, MECHANICAL AND OPTICAL PROPERTIES OF Si(3)P(4) AND Ge(3)P(4): AN AB INITIO STUDY (2010)
Journal Article
Khan, G. G., Clark, S., & Bandyopadhyay, N. (2010). ELECTRONIC, MECHANICAL AND OPTICAL PROPERTIES OF Si(3)P(4) AND Ge(3)P(4): AN AB INITIO STUDY. International Journal of Modern Physics B, 24(28), 5487-5494. https://doi.org/10.1142/s0217979210055354

Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals (2010)
Journal Article
Clark, S., Robertson, J., Lany, S., & Zunger, A. (2010). Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals. Physical review B, 81(11), Article 115311. https://doi.org/10.1103/physrevb.81.115311

The formation energies of intrinsic defects in ZnO are calculated by a family of screened exchange and hybrid density functionals, which include different fractions of Fock exchange and range separation in the hybrids. All functionals improve on loca... Read More about Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals.

Oxygen vacancy levels and electron transport in Al(2)O(3) (2010)
Journal Article
Liu, D., Clark, S., & Robertson, J. (2010). Oxygen vacancy levels and electron transport in Al(2)O(3). Applied Physics Letters, 96(3), Article 032905. https://doi.org/10.1063/1.3293440

The energy levels of the oxygen vacancy in α- and θ-Al2O3 were calculated using the screened exchange hybrid functional, and explain the electron hopping and trapping levels seen in deposited Al2O3 at ∼ 1.8 eV below its conduction band edge. The vaca... Read More about Oxygen vacancy levels and electron transport in Al(2)O(3).