{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T01:59:04Z","timestamp":1790128744320,"version":"4.0.1"},"reference-count":49,"publisher":"MDPI AG","issue":"21","license":[{"start":{"date-parts":[[2022,11,1]],"date-time":"2022-11-01T00:00:00Z","timestamp":1667260800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"European Union\u2019s Horizon 2020 Framework Program H2020-WIDESPREAD-01-2016-2017-TeamingPhase2","award":["739508"],"award-info":[{"award-number":["739508"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>The structural, electronic and optical properties of rocksalt Mg1\u2212xZnxO and wurtzite Zn1\u2212xMgxO with the concentration of Zn and Mg varying from 0.125 to 0.875 were investigated using density functional theory (DFT), DFT+U, linear response theory and the Bethe\u2013Salpeter equation. According to the experimental band gap for varied concentrations of magnesium and zinc, modeling the supercell was utilized for the varied concentrations of Mg\/Zn\/O compounds in order to not only avoid constructing the complicated interface systems that are observed in the experiments but also take into account the excitonic effects that usually require huge computational resources. From the calculated density of states, the Zn states are highly related to the edge of the conduction band minimum and responsible for the width of bandgap. In addition, the contribution of Zn\u2013d states is below expectations as they are located away from the VBM. As for the optical response, an increase in Zn concentration would cause a red-shifted spectrum, on the whole. In contrast, the higher concentration of Mg also triggers the blue-shift of the optical spectrum. In addition, anisotropic properties could be found in the spectrum with consideration of the excitonic effects, whereas there is no apparent difference in optical response based on linear response theory. In addition, the optical features of this work reflect the characteristic peaks of the literature around the absorption onset.<\/jats:p>","DOI":"10.3390\/ma15217689","type":"journal-article","created":{"date-parts":[[2022,11,2]],"date-time":"2022-11-02T03:36:44Z","timestamp":1667360204000},"page":"7689","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Electronic and Optical Properties of Rocksalt Mg1\u2212xZnxO and Wurtzite Zn1\u2212xMgxO with Varied Concentrations of Magnesium and Zinc"],"prefix":"10.3390","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3456-9858","authenticated-orcid":false,"given":"Yin-Pai","family":"Lin","sequence":"first","affiliation":[{"name":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga str., LV-1063 Riga, Latvia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8768-0736","authenticated-orcid":false,"given":"Sergei","family":"Piskunov","sequence":"additional","affiliation":[{"name":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga str., LV-1063 Riga, Latvia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0477-8736","authenticated-orcid":false,"given":"Laima","family":"Trinkler","sequence":"additional","affiliation":[{"name":"Institute of Solid State Physics, University of Latvia, 8 Kengaraga str., LV-1063 Riga, Latvia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6786-6867","authenticated-orcid":false,"given":"Mitch","family":"Ming-Chi Chou","sequence":"additional","affiliation":[{"name":"Center of Crystal Research, Department of Materials and Optoelectronic Science, National Sun Yat-Sen University, 70 Lienhai Rd., Kaohsiung 80424, Taiwan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1874-1566","authenticated-orcid":false,"given":"Liuwen","family":"Chang","sequence":"additional","affiliation":[{"name":"Center of Crystal Research, Department of Materials and Optoelectronic Science, National Sun Yat-Sen University, 70 Lienhai Rd., Kaohsiung 80424, Taiwan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,11,1]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"38949","DOI":"10.1039\/D1RA06685D","article-title":"UV electroluminescence emissions from high-quality ZnO\/ZnMgO multiple quantum well active layer light-emitting diodes","volume":"11","author":"Chen","year":"2021","journal-title":"RSC Adv."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"157917","DOI":"10.1016\/j.jallcom.2020.157917","article-title":"Dual-ultraviolet wavelength photodetector based on facile method fabrication of ZnO\/ZnMgO core\/shell nanorod arrays","volume":"860","author":"Kuang","year":"2021","journal-title":"J. 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