DFT investigation of structural, electronic and optical properties of pure and Er-doped ZnO: Modified Becke-Johnson exchange potential

Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach

“…7b). Our predictions for all these optical properties are in good agreement with previous calculations by other DFT methods [20,26,31,33,55], as well as with the experimental measurements obtained Figure 8. DFT+U simulated transmittance spectra T in the range of 200-1000 nm for the 2H type ZnO, before and after structural optimization, and comparison with experimental measurement for the Z1 sample for thin films and bulk ZnO possessing the wurtzite phase [8,54].…”

Erbium ion implantation into LiNbO3, Al2O3, ZnO and diamond – measurement and modelling – an overview

“…A relatively small number of published results exist for ab initio calculations of Er-doped structure of ZnO. [54][55][56]106 DFT simulations of the Er:ZnO system has been already done for erbium in the Zn site with regards to the research of magnetic properties and possibility to influence the E g by the presence of RE 3+ and Al 3+ ions. 56 The results revealed that Er-doped ZnO systems with Er in the substitutional zinc sites are thermodynamically stable, because of the negative Er defect-formation energies, which is in agreement with our results for Er-doped ZnO, where the Er Zn model has a negative Er-defect formation energy of À0.7 eV.…”

“…[49][50][51][52][53] Theoretical simulations of Er-doped ZnO were done rarely so far. [54][55][56] From the study of Alkahtani et al 54 it was found that the incorporation of Er into ZnO affects considerably the electronic and optical properties of ZnO; the optical energy band gap increased by 83% together with a red shift of the optical spectra with Er doping, indicating the importance of the 4f donor occupied states of erbium ions. However, the group of Jalilian et al 55 argued that the electronic and optical properties obtained by Alkahtani et al 54 are wrong since they did not perform spin-polarized calculations and did not consider intra-band transitions in the optical spectra.…”

“…[54][55][56] From the study of Alkahtani et al 54 it was found that the incorporation of Er into ZnO affects considerably the electronic and optical properties of ZnO; the optical energy band gap increased by 83% together with a red shift of the optical spectra with Er doping, indicating the importance of the 4f donor occupied states of erbium ions. However, the group of Jalilian et al 55 argued that the electronic and optical properties obtained by Alkahtani et al 54 are wrong since they did not perform spin-polarized calculations and did not consider intra-band transitions in the optical spectra. Their results showed that Er-doping into ZnO causes a change of magnetic properties and that the intra-band transitions have a significant contribution in the low-energy range of the optical spectra (0-4 eV).…”

First-principles study of electronic structure of Er-doped monoclinic ZrO₂

“…4, the MBJ calculation gave similar results using a small U parameter in the VB energy region, while the CB region is similar to the GGA + U calculation result with a large U parameter. The MBJ calculation was also performed for the Er-doped ZnO, as reported by Alkahtani et al 33) However, the Er 3+ 4f energy states lie near the bottom of the CB of ZnO. This result differs from the prediction by Dorenbos, 6) Pihlgren et al, 31) and Pokhrel et al 32) as already discussed.…”