Role of Ionicity in Correcting the Band Gap of Zinc Oxide using DFT+U
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Bowling Green State University / OhioLINK
2017
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| Online Access: | http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1498833092634652 |
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ndltd-OhioLink-oai-etd.ohiolink.edu-bgsu14988330926346522021-08-03T07:03:09Z Role of Ionicity in Correcting the Band Gap of Zinc Oxide using DFT+U Bashyal, Keshab Physics ZnO DFT HSE ZnO is a well-known wide band gap semiconductor with promising potential for applicationsin optoelectronics, transparent electronics, and spintronics. Computational simulations based onthe Density Functional Theory (DFT) play an important role in the research of ZnO. However, thestandard density functionals like LDA, GGA and PBE yield the poor accuracy of ZnO’s electronicstructure. These functionals results in largely underestimated values of the band gap and thebinding energies of the Zn3d electrons. Methods like DFT+U and HSE are meant to remedythe weaknesses of DFT, but ZnO remains challenging systems even for them. To improve thissituation, we systematically optimize the DFT+U and HSE parametrizations and achieve accuratedescriptions of the electronic prperties of ZnO.Both approaches are discussed in terms of their advantages and limitations. Specifically,uncertainty regarding the exact amount of Bader Zn-O charge transfer, which determines the ionicityof the material, is brought to attention. The overall optimization procedure is straightforward, givesan encouraging improvement over the existing computational schemes, and can be applied to anymaterials, being especially useful for materials with the ionic character of bonding. 2017-08-02 English text Bowling Green State University / OhioLINK http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1498833092634652 http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1498833092634652 unrestricted This thesis or dissertation is protected by copyright: all rights reserved. It may not be copied or redistributed beyond the terms of applicable copyright laws. |
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NDLTD |
| language |
English |
| sources |
NDLTD |
| topic |
Physics ZnO DFT HSE |
| spellingShingle |
Physics ZnO DFT HSE Bashyal, Keshab Role of Ionicity in Correcting the Band Gap of Zinc Oxide using DFT+U |
| author |
Bashyal, Keshab |
| author_facet |
Bashyal, Keshab |
| author_sort |
Bashyal, Keshab |
| title |
Role of Ionicity in Correcting the Band Gap of Zinc Oxide using DFT+U |
| title_short |
Role of Ionicity in Correcting the Band Gap of Zinc Oxide using DFT+U |
| title_full |
Role of Ionicity in Correcting the Band Gap of Zinc Oxide using DFT+U |
| title_fullStr |
Role of Ionicity in Correcting the Band Gap of Zinc Oxide using DFT+U |
| title_full_unstemmed |
Role of Ionicity in Correcting the Band Gap of Zinc Oxide using DFT+U |
| title_sort |
role of ionicity in correcting the band gap of zinc oxide using dft+u |
| publisher |
Bowling Green State University / OhioLINK |
| publishDate |
2017 |
| url |
http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1498833092634652 |
| work_keys_str_mv |
AT bashyalkeshab roleofionicityincorrectingthebandgapofzincoxideusingdftu |
| _version_ |
1719452321266532352 |