{"title":"掺杂铁的锐钛矿二氧化钛的电子和光学特性的理论研究","authors":"Fatemeh Badieian Baghsiyahi, Mahbubeh Yeganeh","doi":"10.1016/j.ssc.2024.115758","DOIUrl":null,"url":null,"abstract":"<div><div>In this work, electronic structure and optical properties of Fe-doped TiO<sub>2</sub> at Fe/Ti ratios of 0, 5, 8.3, and 10 % were investigated based on density functional theory. The appearance of the asymmetrical patterns in the spin-polarized density of states of the doped samples reveals the occurrence of magnetism due to doping. The presence of impurity levels in the spin-up channel by hybridization of the O 2p, Fe 3d, and Ti 3d results in the reduction of the band gap in Fe-doped samples. The optical properties in spin-up channels showed significant changes at low energy regions (<2.5 eV), and optical absorption is found to increase by Fe doping.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"396 ","pages":"Article 115758"},"PeriodicalIF":2.1000,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The theoretical investigation of the electronic and optical properties of Fe-doped anatase TiO2\",\"authors\":\"Fatemeh Badieian Baghsiyahi, Mahbubeh Yeganeh\",\"doi\":\"10.1016/j.ssc.2024.115758\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>In this work, electronic structure and optical properties of Fe-doped TiO<sub>2</sub> at Fe/Ti ratios of 0, 5, 8.3, and 10 % were investigated based on density functional theory. The appearance of the asymmetrical patterns in the spin-polarized density of states of the doped samples reveals the occurrence of magnetism due to doping. The presence of impurity levels in the spin-up channel by hybridization of the O 2p, Fe 3d, and Ti 3d results in the reduction of the band gap in Fe-doped samples. The optical properties in spin-up channels showed significant changes at low energy regions (<2.5 eV), and optical absorption is found to increase by Fe doping.</div></div>\",\"PeriodicalId\":430,\"journal\":{\"name\":\"Solid State Communications\",\"volume\":\"396 \",\"pages\":\"Article 115758\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-11-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Solid State Communications\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0038109824003351\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid State Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0038109824003351","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
摘要
在这项研究中，基于密度泛函理论研究了铁/钛比为 0%、5%、8.3% 和 10% 的掺铁二氧化钛的电子结构和光学特性。掺杂样品自旋极化态密度中出现的不对称图案揭示了掺杂导致的磁性。由于 O 2p、Fe 3d 和 Ti 3d 的杂化，自旋上升通道中出现了杂质水平，导致掺杂铁的样品带隙减小。自旋上升沟道中的光学特性在低能区（2.5 eV）发生了显著变化，掺杂铁后光吸收增加。
The theoretical investigation of the electronic and optical properties of Fe-doped anatase TiO2
In this work, electronic structure and optical properties of Fe-doped TiO2 at Fe/Ti ratios of 0, 5, 8.3, and 10 % were investigated based on density functional theory. The appearance of the asymmetrical patterns in the spin-polarized density of states of the doped samples reveals the occurrence of magnetism due to doping. The presence of impurity levels in the spin-up channel by hybridization of the O 2p, Fe 3d, and Ti 3d results in the reduction of the band gap in Fe-doped samples. The optical properties in spin-up channels showed significant changes at low energy regions (<2.5 eV), and optical absorption is found to increase by Fe doping.
期刊介绍：
Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged.
A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions.
The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.
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