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RESEARCH PRODUCT
The effect of Zn vacancies and Ga dopants on the electronic structure of ZnO:Ab initiosimulations
Eugene A. KotominJuris PuransYuri F. ZhukovskiiA. V. Sorokinsubject
Materials scienceDopantHexagonal crystal systemAb initiochemistry.chemical_elementZincElectronic structureMetalchemistryComputational chemistryChemical physicsvisual_artvisual_art.visual_art_mediumDensity functional theoryWurtzite crystal structuredescription
Zinc oxide modied by metal dopants can be used as a low-cost material for production of transparent conducting lms. Its optical and electronic properties vary with the type and the concentration of dopants. In this study we have performed rst-principle calculations on ZnO with Zn vacancies and that with Ga dopants in wurtzite type hexagonal morphology using density functional theory approach. Dependence of the electronic properties on the concentration of dopants has been studied using supercells of dierent sizes.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-08-20 | IOP Conference Series: Materials Science and Engineering |