Ali Ahsan, Saif ur Rehman, Farman Ullah, Muhammad Tauseef Qureshi, Sameer Shaikh, Murtaza Saleem
{"title":"用于电子、热电和光学应用的 ZnxCu2-xO 的 DFT 和实验研究","authors":"Ali Ahsan, Saif ur Rehman, Farman Ullah, Muhammad Tauseef Qureshi, Sameer Shaikh, Murtaza Saleem","doi":"10.1007/s10971-024-06416-7","DOIUrl":null,"url":null,"abstract":"<p>Semiconducting Cu<sub>2</sub>O have excellent optical and electronic properties and are more promising candidates for advanced electronic applications. In the current study, pure and 3.125%, 6.25%, and 12.5% Zn doped Cu<sub>2</sub>O compositions were studied using density functional theory in the framework of wien2k-code. Experimentally, uniform and smooth thin films of these compositions were successfully synthesized through the spin coating technique. The elemental composition and morphology were studied using energy-dispersive X-ray spectroscopy and field emission scanning electron microscopy, respectively. Crystallographic analysis of thin films shows a cubic phase structure having space-group 224 <i>Pn-3m</i>. The total density of states confirms the overlapping of states at the Fermi level for Zn-doped compositions. The significant variations in thermoelectric parameters observed with change of temperature for pure and Zn substituted Cu<sub>2</sub>O compositions, especially the Seebeck-coefficient values vary from 2.5 × 10<sup>−4</sup> to 5.5 × 10<sup>−5</sup> VK<sup>−1</sup> for these cuprous oxide compositions. The optical-parameter such as absorption and extinction coefficient curves reached maxima at the highest photon energies. The enhancement in transmittance power and reduction in the band gap energy from 2.08 eV to 1.75 eV with the substitution of Zn material enhanced the availability of these compositions for advanced applications.</p><h3 data-test=\"abstract-sub-heading\">Graphical Abstract</h3>","PeriodicalId":664,"journal":{"name":"Journal of Sol-Gel Science and Technology","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"DFT and experimental investigations on ZnxCu2-xO for electronic, thermoelectric and optical applications\",\"authors\":\"Ali Ahsan, Saif ur Rehman, Farman Ullah, Muhammad Tauseef Qureshi, Sameer Shaikh, Murtaza Saleem\",\"doi\":\"10.1007/s10971-024-06416-7\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Semiconducting Cu<sub>2</sub>O have excellent optical and electronic properties and are more promising candidates for advanced electronic applications. In the current study, pure and 3.125%, 6.25%, and 12.5% Zn doped Cu<sub>2</sub>O compositions were studied using density functional theory in the framework of wien2k-code. Experimentally, uniform and smooth thin films of these compositions were successfully synthesized through the spin coating technique. The elemental composition and morphology were studied using energy-dispersive X-ray spectroscopy and field emission scanning electron microscopy, respectively. Crystallographic analysis of thin films shows a cubic phase structure having space-group 224 <i>Pn-3m</i>. The total density of states confirms the overlapping of states at the Fermi level for Zn-doped compositions. The significant variations in thermoelectric parameters observed with change of temperature for pure and Zn substituted Cu<sub>2</sub>O compositions, especially the Seebeck-coefficient values vary from 2.5 × 10<sup>−4</sup> to 5.5 × 10<sup>−5</sup> VK<sup>−1</sup> for these cuprous oxide compositions. The optical-parameter such as absorption and extinction coefficient curves reached maxima at the highest photon energies. The enhancement in transmittance power and reduction in the band gap energy from 2.08 eV to 1.75 eV with the substitution of Zn material enhanced the availability of these compositions for advanced applications.</p><h3 data-test=\\\"abstract-sub-heading\\\">Graphical Abstract</h3>\",\"PeriodicalId\":664,\"journal\":{\"name\":\"Journal of Sol-Gel Science and Technology\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-06-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Sol-Gel Science and Technology\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1007/s10971-024-06416-7\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, CERAMICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Sol-Gel Science and Technology","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1007/s10971-024-06416-7","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, CERAMICS","Score":null,"Total":0}
DFT and experimental investigations on ZnxCu2-xO for electronic, thermoelectric and optical applications
Semiconducting Cu2O have excellent optical and electronic properties and are more promising candidates for advanced electronic applications. In the current study, pure and 3.125%, 6.25%, and 12.5% Zn doped Cu2O compositions were studied using density functional theory in the framework of wien2k-code. Experimentally, uniform and smooth thin films of these compositions were successfully synthesized through the spin coating technique. The elemental composition and morphology were studied using energy-dispersive X-ray spectroscopy and field emission scanning electron microscopy, respectively. Crystallographic analysis of thin films shows a cubic phase structure having space-group 224 Pn-3m. The total density of states confirms the overlapping of states at the Fermi level for Zn-doped compositions. The significant variations in thermoelectric parameters observed with change of temperature for pure and Zn substituted Cu2O compositions, especially the Seebeck-coefficient values vary from 2.5 × 10−4 to 5.5 × 10−5 VK−1 for these cuprous oxide compositions. The optical-parameter such as absorption and extinction coefficient curves reached maxima at the highest photon energies. The enhancement in transmittance power and reduction in the band gap energy from 2.08 eV to 1.75 eV with the substitution of Zn material enhanced the availability of these compositions for advanced applications.
期刊介绍:
The primary objective of the Journal of Sol-Gel Science and Technology (JSST), the official journal of the International Sol-Gel Society, is to provide an international forum for the dissemination of scientific, technological, and general knowledge about materials processed by chemical nanotechnologies known as the "sol-gel" process. The materials of interest include gels, gel-derived glasses, ceramics in form of nano- and micro-powders, bulk, fibres, thin films and coatings as well as more recent materials such as hybrid organic-inorganic materials and composites. Such materials exhibit a wide range of optical, electronic, magnetic, chemical, environmental, and biomedical properties and functionalities. Methods for producing sol-gel-derived materials and the industrial uses of these materials are also of great interest.