{"title":"Effect of rare earth ions on the optical and electronic properties of defect chalcopyrite: Experimental and theoretical investigation","authors":"","doi":"10.1016/j.ssc.2024.115725","DOIUrl":null,"url":null,"abstract":"<div><div>The present research is a systematic experimental and computational study focused on structural, electronic, and optical properties of ZnGa<sub>2</sub>S<sub>4</sub> doped with neodymium rare earth ions for the first time. High-intensity, narrow-band luminescence peaks are observed in the visible and infrared regions by doping the matrix with Nd ions. These peaks in the background of the broadband spectrum are due to intercenter 4f-4f transitions of Nd<sup>3+</sup> ions. The fact that the Raman peaks of the alloy crystal are more intense than that of the pure crystal confirms that the neodymium does not move freely in the lattice and occupies the place of defects. This confirms the results from our X-ray structural analysis. The crystal lattice parameters of the studied materials were determined as follows: a = 5.496 <em>Å</em>, c = 10.99 <em>Å</em>, c/a = 2. To explain the electronic, optical and magnetic properties, using ATK-DFT method, electronic energy band structure, density of states and optical spectrum for pure and doped with ZnGa<sub>2</sub>S<sub>4</sub>:Nd compound are computed and discussed. DFT result shows that impurity Nd leads to a decreased bandgap of ZnGa<sub>2</sub>S<sub>4</sub> due to the hybridization of Nd-4d with S-3p orbital in the forbidden gap. The peaks in the optical spectrum are shifted toward the lower energy range for doped supercell.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-10-16","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/S0038109824003028","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
Abstract
The present research is a systematic experimental and computational study focused on structural, electronic, and optical properties of ZnGa2S4 doped with neodymium rare earth ions for the first time. High-intensity, narrow-band luminescence peaks are observed in the visible and infrared regions by doping the matrix with Nd ions. These peaks in the background of the broadband spectrum are due to intercenter 4f-4f transitions of Nd3+ ions. The fact that the Raman peaks of the alloy crystal are more intense than that of the pure crystal confirms that the neodymium does not move freely in the lattice and occupies the place of defects. This confirms the results from our X-ray structural analysis. The crystal lattice parameters of the studied materials were determined as follows: a = 5.496 Å, c = 10.99 Å, c/a = 2. To explain the electronic, optical and magnetic properties, using ATK-DFT method, electronic energy band structure, density of states and optical spectrum for pure and doped with ZnGa2S4:Nd compound are computed and discussed. DFT result shows that impurity Nd leads to a decreased bandgap of ZnGa2S4 due to the hybridization of Nd-4d with S-3p orbital in the forbidden gap. The peaks in the optical spectrum are shifted toward the lower energy range for doped supercell.
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.