Structural characterization of Inversion Boundaries in Doped ZnO
Нема приказа
Аутори
Ribić, VesnaRečnik, Aleksander
Kokalj, Anton
Dražić, Goran
Podlogar, Matejka
Daneu, Nina
Komelj, Matej
Luković Golić, Danijela
Branković, Zorica
Branković, Goran
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Zinc oxide is an important semiconducting material that finds wide ranging applications. There has been considerable interest in ZnO as a low cost, non-toxic and highly stable thermoelectric. In order to enhance its properties for these purposes it is frequently doped with other compounds, usually oxides. Special impact on the improvement of TE properties in doped ZnO have planar defects. So far it is well known that certain dopants trigger formation of inversion boundary (IB) in wurtzite structure of ZnO. These planar defects are interesting because they affect material properties and morphology of grains. In our study we investigated structure and chemistry of basal plane inversion boundaries in polycrystalline ZnO using conventional transmission electron microscopy and high-resolution electron microscopy. Based on HRTEM images we reconstructed models of IBs that are formed in addition of In, Sn and Sb as dopants. IBs can also be found in pyramidal planes and can be classified as he...ad-to-head (→│←) or tail-to-tail (←│→) configuration depending on the orientation of the polar c-axis. By defining the zinc planes as A, B, or C and the oxygen planes as α, β or γ the perfect ZnO crystal structure has the AαBβAαBβ stacking sequence. Translation obtained from images is compared with three different, so far known, types of the head-to-head IB translations with octahedral coordination of cations at IB-plane: (i) IB with βγβγ׀α׀βαβα stacking of the cation sublattice, as observed with Sb doping1, (ii) IB with αγαγ׀α׀βαβα, as observed with In, Fe and Sn2 doping and (iii) IB with βαβα׀γ׀βαβα as observed with Mn3 doping (Figure 1). The generated models were examined in terms of stability by DFT calculations implemented in the Quantum-Espresso package.
Кључне речи:
Zinc oxide; Inversion boundary; HRTEM; DFT calculationsИзвор:
PROGRAMME AND THE BOOK OF ABSTRACTS / 3rd International Symposium on Materials for Energy Storage and Conversion - mESC-IS 2018, 2018Издавач:
- Vinča Institute of Nuclear Sciences, University of Belgrade, Belgrade Hydrogen Economy Initiative Serbia, Belgrade, Belgrade, Serbia
Финансирање / пројекти:
- 0-3D наноструктуре за примену у електроници и обновљивим изворима енергије: синтеза, карактеризација и процесирање (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45007)
Институција/група
Institut za multidisciplinarna istraživanjaTY - CONF AU - Ribić, Vesna AU - Rečnik, Aleksander AU - Kokalj, Anton AU - Dražić, Goran AU - Podlogar, Matejka AU - Daneu, Nina AU - Komelj, Matej AU - Luković Golić, Danijela AU - Branković, Zorica AU - Branković, Goran PY - 2018 UR - http://rimsi.imsi.bg.ac.rs/handle/123456789/2434 AB - Zinc oxide is an important semiconducting material that finds wide ranging applications. There has been considerable interest in ZnO as a low cost, non-toxic and highly stable thermoelectric. In order to enhance its properties for these purposes it is frequently doped with other compounds, usually oxides. Special impact on the improvement of TE properties in doped ZnO have planar defects. So far it is well known that certain dopants trigger formation of inversion boundary (IB) in wurtzite structure of ZnO. These planar defects are interesting because they affect material properties and morphology of grains. In our study we investigated structure and chemistry of basal plane inversion boundaries in polycrystalline ZnO using conventional transmission electron microscopy and high-resolution electron microscopy. Based on HRTEM images we reconstructed models of IBs that are formed in addition of In, Sn and Sb as dopants. IBs can also be found in pyramidal planes and can be classified as head-to-head (→│←) or tail-to-tail (←│→) configuration depending on the orientation of the polar c-axis. By defining the zinc planes as A, B, or C and the oxygen planes as α, β or γ the perfect ZnO crystal structure has the AαBβAαBβ stacking sequence. Translation obtained from images is compared with three different, so far known, types of the head-to-head IB translations with octahedral coordination of cations at IB-plane: (i) IB with βγβγ׀α׀βαβα stacking of the cation sublattice, as observed with Sb doping1, (ii) IB with αγαγ׀α׀βαβα, as observed with In, Fe and Sn2 doping and (iii) IB with βαβα׀γ׀βαβα as observed with Mn3 doping (Figure 1). The generated models were examined in terms of stability by DFT calculations implemented in the Quantum-Espresso package. PB - Vinča Institute of Nuclear Sciences, University of Belgrade, Belgrade Hydrogen Economy Initiative Serbia, Belgrade, Belgrade, Serbia C3 - PROGRAMME AND THE BOOK OF ABSTRACTS / 3rd International Symposium on Materials for Energy Storage and Conversion - mESC-IS 2018 T1 - Structural characterization of Inversion Boundaries in Doped ZnO UR - https://hdl.handle.net/21.15107/rcub_rimsi_2434 ER -
@conference{ author = "Ribić, Vesna and Rečnik, Aleksander and Kokalj, Anton and Dražić, Goran and Podlogar, Matejka and Daneu, Nina and Komelj, Matej and Luković Golić, Danijela and Branković, Zorica and Branković, Goran", year = "2018", abstract = "Zinc oxide is an important semiconducting material that finds wide ranging applications. There has been considerable interest in ZnO as a low cost, non-toxic and highly stable thermoelectric. In order to enhance its properties for these purposes it is frequently doped with other compounds, usually oxides. Special impact on the improvement of TE properties in doped ZnO have planar defects. So far it is well known that certain dopants trigger formation of inversion boundary (IB) in wurtzite structure of ZnO. These planar defects are interesting because they affect material properties and morphology of grains. In our study we investigated structure and chemistry of basal plane inversion boundaries in polycrystalline ZnO using conventional transmission electron microscopy and high-resolution electron microscopy. Based on HRTEM images we reconstructed models of IBs that are formed in addition of In, Sn and Sb as dopants. IBs can also be found in pyramidal planes and can be classified as head-to-head (→│←) or tail-to-tail (←│→) configuration depending on the orientation of the polar c-axis. By defining the zinc planes as A, B, or C and the oxygen planes as α, β or γ the perfect ZnO crystal structure has the AαBβAαBβ stacking sequence. Translation obtained from images is compared with three different, so far known, types of the head-to-head IB translations with octahedral coordination of cations at IB-plane: (i) IB with βγβγ׀α׀βαβα stacking of the cation sublattice, as observed with Sb doping1, (ii) IB with αγαγ׀α׀βαβα, as observed with In, Fe and Sn2 doping and (iii) IB with βαβα׀γ׀βαβα as observed with Mn3 doping (Figure 1). The generated models were examined in terms of stability by DFT calculations implemented in the Quantum-Espresso package.", publisher = "Vinča Institute of Nuclear Sciences, University of Belgrade, Belgrade Hydrogen Economy Initiative Serbia, Belgrade, Belgrade, Serbia", journal = "PROGRAMME AND THE BOOK OF ABSTRACTS / 3rd International Symposium on Materials for Energy Storage and Conversion - mESC-IS 2018", title = "Structural characterization of Inversion Boundaries in Doped ZnO", url = "https://hdl.handle.net/21.15107/rcub_rimsi_2434" }
Ribić, V., Rečnik, A., Kokalj, A., Dražić, G., Podlogar, M., Daneu, N., Komelj, M., Luković Golić, D., Branković, Z.,& Branković, G.. (2018). Structural characterization of Inversion Boundaries in Doped ZnO. in PROGRAMME AND THE BOOK OF ABSTRACTS / 3rd International Symposium on Materials for Energy Storage and Conversion - mESC-IS 2018 Vinča Institute of Nuclear Sciences, University of Belgrade, Belgrade Hydrogen Economy Initiative Serbia, Belgrade, Belgrade, Serbia.. https://hdl.handle.net/21.15107/rcub_rimsi_2434
Ribić V, Rečnik A, Kokalj A, Dražić G, Podlogar M, Daneu N, Komelj M, Luković Golić D, Branković Z, Branković G. Structural characterization of Inversion Boundaries in Doped ZnO. in PROGRAMME AND THE BOOK OF ABSTRACTS / 3rd International Symposium on Materials for Energy Storage and Conversion - mESC-IS 2018. 2018;. https://hdl.handle.net/21.15107/rcub_rimsi_2434 .
Ribić, Vesna, Rečnik, Aleksander, Kokalj, Anton, Dražić, Goran, Podlogar, Matejka, Daneu, Nina, Komelj, Matej, Luković Golić, Danijela, Branković, Zorica, Branković, Goran, "Structural characterization of Inversion Boundaries in Doped ZnO" in PROGRAMME AND THE BOOK OF ABSTRACTS / 3rd International Symposium on Materials for Energy Storage and Conversion - mESC-IS 2018 (2018), https://hdl.handle.net/21.15107/rcub_rimsi_2434 .