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A simplified approach to the band gap correction of defect formation energies: Al, Ga, and In-doped ZnO

✍ Scribed by Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.N.; Dixit, H.; Lamoen, D.; Partoens, B.

Book ID: 118477865
Publisher: Elsevier Science
Year: 2013
Tongue: English
Weight: 364 KB
Volume: 74
Category: Article
ISSN: 0022-3697
DOI: 10.1016/j.jpcs.2012.07.017

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📜 SIMILAR VOLUMES

From band tailing to impurity-band forma

From band tailing to impurity-band formation and discussion of localization in doped semiconductors: A multiple-scattering approach

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A unified approach to the theory of doub

A unified approach to the theory of double injection in solids with traps uniformly and non-uniformly distributed in the energy band gap

✍ W. Hwang; K.C. Kao 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 501 KB

Radiative and phonon-induced corrections

Radiative and phonon-induced corrections to the ground state energy of electron-hole drops in indirect band gap semiconductors and a new two-component fluid

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Six-band k/spl middot/p approach to the

Six-band k/spl middot/p approach to the effects of doping on energy dispersion in p-type strained In/sub 0.15/Ga/sub 0.85/As-Al/sub 0.33/Ga/sub 0.67/As quantum-well structures

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Computational design of benzothiazole-de

Computational design of benzothiazole-derived push?pull dyes with high molecular quadratic hyperpolarizabilitiesElectronic supplementary information (ESI) available: Table S1: Heats of formation and relevant torsional angles (AM1) and ZINDO (gas phase and dioxane solution) dipole moments and ?vec-values for different conformations of compounds 1?51. Table S2: B3LYP/6-31G* energies, zero point energy corrections (au), torsional angles, DRRPA-HF/6-31G* and ZINDO (gas phase) hyperpolarizabilities for different conformations. Table S3: Contributions (two-state model, other configurations) to ZINDO gas phase hyperpolarizabilities (B3LYP/6-31G* lowest energy conformation). Table S4: Orbital energies and coefficients (2pz, 3pz) of the two highest occupied and two lowest virtual orbitals of pertinent model compounds. Table S5: Main configurations (gas phase, ZINDO, B3LYP/6-31G* geometry), wavenumbers ?, oscillator strengths f, and difference ?� of dipole moment for the first two electronic transitions (states). Table S6: Main configurations (gas phase, TDDFT/B3LYP/6-31G*//B3LYP/6-31G*), wavenumbers ? and oscillator strengths f for the first few electronic transitions (states) of compounds 1?4, 16, 42 and 48?50. Table S7: ZINDO SOS results (wavelength ?max of first absorption band (f > 0.1), dipole moment �, and ?vec-values for compounds 1?51 in the gas phase. See http://www.rsc.org/suppdata/cp/b3/b314150k/

✍ Hrobarik, Peter; Zahradnik, Pavol; Fabian, Walter M. F. 📂 Article 📅 2004 🏛 Royal Society of Chemistry 🌐 English ⚖ 410 KB