New inversion boundary structure in Sb-doped ZnO predicted by DFT calculations and confirmed by experimental HRTEM
2020
Аутори
Ribić, VesnaRecnik, Aleksander
Komelj, Matej
Kokalj, Anton
Branković, Zorica
Zlatović, Mario
Branković, Goran
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Today, ab-initio calculations are becoming a powerful tool to perform virtual experiments that have the capacity to predict and to reproduce experimentally observed non-periodic features, such as interfaces, that are responsible for quantum properties of materials. In our paper we investigate 2D quantum-well structures, known as inversion boundaries OM. Combining atomistic modeling, DFT calculations and HRTEM analysis we provide a new fundamental insight into the structure and stability of Sb-rich basal-plane IBs in ZnO. DFT screening for potential IB model was based on the known stacking deviations in originating wurtzite structure. The results show that the model with A beta-B alpha-A beta C-gamma B-beta C sequence (IB3) is the most stable translation for Sb-doping, as opposed to previously accepted A beta-B alpha-A beta C-gamma A-alpha C (IB2) model. The key to the stability of IB structures has been found to lie in their cationic stacking. We show that the energies of constituting ...stacking segments can be used to predict the stability of new IB structures without the need of further ab-initio calculations. DFT optimized models of IBs accurately predict the experimentally observed IB structures with lateral relaxations down to a precision of similar to 1 pm. The newly determined cation sublattice expansions for experimentally confirmed IB2 and IB3 models, Delta(IB(zn-zn)) are +81 pm and +77 pm, whereas the corresponding O-sublattice contractions Delta(IB(0-0)) are -53 pm and -57 pm, respectively. The refined structures will help to solve open questions related to their role in electron transport, phonon scattering, p-type conductivity, affinity of dopants to generate IBs and the underlying formation mechanisms, whereas the excellent match between the calculations and experiment demonstrated in our study opens new perspectives for prediction of such properties from first principles.
Кључне речи:
Transmission electron microscopy (TEM) / Inversion domain boundary (IDB) / Interfaces (twin boundaries, stacking faults) / Interface energy / Density functional theory (DFT)Извор:
Acta Materialia, 2020, 199, 633-648Издавач:
- Pergamon-Elsevier Science Ltd, Oxford
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200053 (Универзитет у Београду, Институт за мултидисциплинарна истраживања) (RS-MESTD-inst-2020-200053)
- Slovenian Research AgencySlovenian Research Agency - Slovenia [P2-0084]
- Serbian-Slovenian bilateral Project: `Stability via doping: Experimental and theoretical design of functional oxide ceramics' [BI-RS/18-19-026]
- NSC cluster at IJS (Ljubljana)
DOI: 10.1016/j.actamat.2020.08.035
ISSN: 1359-6454
WoS: 000577994500047
Scopus: 2-s2.0-85090293121
Институција/група
Institut za multidisciplinarna istraživanjaTY - JOUR AU - Ribić, Vesna AU - Recnik, Aleksander AU - Komelj, Matej AU - Kokalj, Anton AU - Branković, Zorica AU - Zlatović, Mario AU - Branković, Goran PY - 2020 UR - http://rimsi.imsi.bg.ac.rs/handle/123456789/1376 AB - Today, ab-initio calculations are becoming a powerful tool to perform virtual experiments that have the capacity to predict and to reproduce experimentally observed non-periodic features, such as interfaces, that are responsible for quantum properties of materials. In our paper we investigate 2D quantum-well structures, known as inversion boundaries OM. Combining atomistic modeling, DFT calculations and HRTEM analysis we provide a new fundamental insight into the structure and stability of Sb-rich basal-plane IBs in ZnO. DFT screening for potential IB model was based on the known stacking deviations in originating wurtzite structure. The results show that the model with A beta-B alpha-A beta C-gamma B-beta C sequence (IB3) is the most stable translation for Sb-doping, as opposed to previously accepted A beta-B alpha-A beta C-gamma A-alpha C (IB2) model. The key to the stability of IB structures has been found to lie in their cationic stacking. We show that the energies of constituting stacking segments can be used to predict the stability of new IB structures without the need of further ab-initio calculations. DFT optimized models of IBs accurately predict the experimentally observed IB structures with lateral relaxations down to a precision of similar to 1 pm. The newly determined cation sublattice expansions for experimentally confirmed IB2 and IB3 models, Delta(IB(zn-zn)) are +81 pm and +77 pm, whereas the corresponding O-sublattice contractions Delta(IB(0-0)) are -53 pm and -57 pm, respectively. The refined structures will help to solve open questions related to their role in electron transport, phonon scattering, p-type conductivity, affinity of dopants to generate IBs and the underlying formation mechanisms, whereas the excellent match between the calculations and experiment demonstrated in our study opens new perspectives for prediction of such properties from first principles. PB - Pergamon-Elsevier Science Ltd, Oxford T2 - Acta Materialia T1 - New inversion boundary structure in Sb-doped ZnO predicted by DFT calculations and confirmed by experimental HRTEM EP - 648 SP - 633 VL - 199 DO - 10.1016/j.actamat.2020.08.035 ER -
@article{ author = "Ribić, Vesna and Recnik, Aleksander and Komelj, Matej and Kokalj, Anton and Branković, Zorica and Zlatović, Mario and Branković, Goran", year = "2020", abstract = "Today, ab-initio calculations are becoming a powerful tool to perform virtual experiments that have the capacity to predict and to reproduce experimentally observed non-periodic features, such as interfaces, that are responsible for quantum properties of materials. In our paper we investigate 2D quantum-well structures, known as inversion boundaries OM. Combining atomistic modeling, DFT calculations and HRTEM analysis we provide a new fundamental insight into the structure and stability of Sb-rich basal-plane IBs in ZnO. DFT screening for potential IB model was based on the known stacking deviations in originating wurtzite structure. The results show that the model with A beta-B alpha-A beta C-gamma B-beta C sequence (IB3) is the most stable translation for Sb-doping, as opposed to previously accepted A beta-B alpha-A beta C-gamma A-alpha C (IB2) model. The key to the stability of IB structures has been found to lie in their cationic stacking. We show that the energies of constituting stacking segments can be used to predict the stability of new IB structures without the need of further ab-initio calculations. DFT optimized models of IBs accurately predict the experimentally observed IB structures with lateral relaxations down to a precision of similar to 1 pm. The newly determined cation sublattice expansions for experimentally confirmed IB2 and IB3 models, Delta(IB(zn-zn)) are +81 pm and +77 pm, whereas the corresponding O-sublattice contractions Delta(IB(0-0)) are -53 pm and -57 pm, respectively. The refined structures will help to solve open questions related to their role in electron transport, phonon scattering, p-type conductivity, affinity of dopants to generate IBs and the underlying formation mechanisms, whereas the excellent match between the calculations and experiment demonstrated in our study opens new perspectives for prediction of such properties from first principles.", publisher = "Pergamon-Elsevier Science Ltd, Oxford", journal = "Acta Materialia", title = "New inversion boundary structure in Sb-doped ZnO predicted by DFT calculations and confirmed by experimental HRTEM", pages = "648-633", volume = "199", doi = "10.1016/j.actamat.2020.08.035" }
Ribić, V., Recnik, A., Komelj, M., Kokalj, A., Branković, Z., Zlatović, M.,& Branković, G.. (2020). New inversion boundary structure in Sb-doped ZnO predicted by DFT calculations and confirmed by experimental HRTEM. in Acta Materialia Pergamon-Elsevier Science Ltd, Oxford., 199, 633-648. https://doi.org/10.1016/j.actamat.2020.08.035
Ribić V, Recnik A, Komelj M, Kokalj A, Branković Z, Zlatović M, Branković G. New inversion boundary structure in Sb-doped ZnO predicted by DFT calculations and confirmed by experimental HRTEM. in Acta Materialia. 2020;199:633-648. doi:10.1016/j.actamat.2020.08.035 .
Ribić, Vesna, Recnik, Aleksander, Komelj, Matej, Kokalj, Anton, Branković, Zorica, Zlatović, Mario, Branković, Goran, "New inversion boundary structure in Sb-doped ZnO predicted by DFT calculations and confirmed by experimental HRTEM" in Acta Materialia, 199 (2020):633-648, https://doi.org/10.1016/j.actamat.2020.08.035 . .