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Effect of pressure on the structure stability, electronic structure and band gap engineering in Zn16O1S15
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2018 (English)In: Computational Condensed Matter, ISSN 2352-2143, Vol. 17, article id e00332Article in journal (Refereed) Published
Abstract [en]

Crystal structures and high pressure structural phase transitions of Zn16O1S15 have been investigated using density functional theory calculation. The two candidate high pressure structures namely Wurtzite and Zincblende were examined for theirs stability and properties up to 20 GPa. The co-exist phase of both structure which occurred during the different film growth conditions was fully explained. Phonon dispersion and the Born criteria reveal that Zincblende is only stable up to 10 GPa. Besides, Wurtzite structure yield no imaginary phonon frequencies and also satisfy the elastic constants sufficiency condition up to 20 GPa which indicated that the co-exist phase would eventually become the single Wurtzite structure above 10 GPa. The electronic structure and PDOS were also fully investigated using HSE06. The multiple band gap energy and mid O-3 state between fundamental ZnS band gap was revealed for the first time. The pressure effect on their electronic structure has been investigated for possible applications in adjustable optoelectronic device. 

Place, publisher, year, edition, pages
Elsevier B.V. , 2018. Vol. 17, article id e00332
Keywords [en]
ab-initio calculation, Density functional theory, High pressure, II-VI ternary alloys, Phase stability
National Category
Electrical Engineering, Electronic Engineering, Information Engineering
Identifiers
URN: urn:nbn:se:kth:diva-236577DOI: 10.1016/j.cocom.2018.e00332ISI: 000454092900004Scopus ID: 2-s2.0-85053189146OAI: oai:DiVA.org:kth-236577DiVA, id: diva2:1266026
Note

Export Date: 22 October 2018; Article; Correspondence Address: Bovornratanaraks, T.; Extreme Conditions Physics Research Laboratory, Physics of Energy Materials Research Unit, Department of Physics, Faculty of Science, Chulalongkorn UniversityThailand; email: thiti.b@chula.ac.th; Funding details: HPC2N; Funding details: RSA5880058, TRF, Thailand Research Fund; Funding details: CU, Chulalongkorn University; Funding details: CU-59-046-EN, Faculty of Medicine, Chulalongkorn University; Funding details: NRCT, National Research Council of Thailand; Funding text: This work has been supported by Thailand Research Fund contract number RSA5880058 , 90th Year Chulalongkorn Scholarship and National Research Council of Thailand . Computing facilities have been partially supported by Super SCI-II research grant, Faculty of Science and Ratchadaphiseksomphot Endowment Fund of Chulalongkorn University ( CU-59-046-EN ). R. K. acknowledges Ratchadapiseksomphot Endowment Fund, Chulalongkorn University for postdoctoral research associate training grant. We gratefully acknowledge Swedish National Infrastructure for Computing (SNIC) and High Performance Computing Center North (HPC2N) for providing computing time. Appendix A. QC 20181127

Available from: 2018-11-27 Created: 2018-11-27 Last updated: 2019-01-07Bibliographically approved

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Ahuja, Rajeev

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