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Cu2ZnSnS4 as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study

✍ Scribed by Paier, Joachim; Asahi, Ryoji; Nagoya, Akihiro; Kresse, Georg

Book ID
111645048
Publisher
The American Physical Society
Year
2009
Tongue
English
Weight
578 KB
Volume
79
Category
Article
ISSN
1098-0121

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Kinetic and thermodynamic parameters for the Diels-Alder reactions of butadiene with ethylene, formaldehyde and thioformaldehyde have been computed by a density functional method (B3LYP) which incorporates gradient corrections and some Hartree-Fock exchange. Post Hartree-Fock computations have also