Defect energy levels in density functional calculations: Alignment and band gap problem
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Defect levels of dangling bonds in silicon and germanium are determined within their respective band gaps through the use of hybrid density functionals. To validate our approach, we first considered the dangling bond in silicon finding two well-separated d ...
Impedance measurements of meso-porous TiO2 electrodes in contact with aq. and nonaq. electrolytes have been performed in the dark and under UV illumination. In the dark the differential capacitance was found to be dominated by the back contact. Bandgap exc ...
We calculate defect levels of dangling bonds in germanium using hybrid density functionals. To validate our approach, we first consider the dangling bond in silicon finding two well-separated defect levels, in excellent correspondence with their experiment ...
We compare defect energy levels of point defects in alpha-quartz using density functionals of different accuracy: a standard generalized-gradient-approximation functional and a hybrid functional. The latter is known to improve the description of band gaps ...
The adsorption of benzoic acid and its OH-substituted derivatives, namely, salicylic acid (SA) and parasalicylic acid on various NaCl surfaces has been investigated by density-functional theory with hybrid exchange-correlation functional. The ideal NaCl (1 ...
A set of parameters for the temperature dependence of the direct band gap of InP has been determined by fitting the excitonic recombination energy in the photoluminescence (PL) spectra between 2 and 250 K. We have used high-quality InP samples grown by che ...