{"title":"掺杂mg的LaAlO3结构:间接带隙到直接带隙和脆性到韧性转变的理论研究","authors":"Aliza Zahoor, Tariq Mahmood, Muhammad Isa Khan","doi":"10.1139/cjp-2022-0325","DOIUrl":null,"url":null,"abstract":"Integrating chemical dopants into a pure lattice has fueled a novel concept of tuning the physical and chemical properties of existing materials under and beyond ambient conditions. By using first-principles calculation, we report the structural, electronic, elastic, and optical properties of pure and Mg-doped LaAlO<sub>3</sub> structure (La<sub>1-x</sub>Mg<sub>x</sub>AlO<sub>3</sub> and LaAl<sub>1-x</sub>Mg<sub>x</sub>O<sub>3</sub>), respectively, with the doping concentrations of x = 0%, 20%, 40%, 60%, 80%, and 100%. Our results show that Mg dopants induce metallicity along La sites at x = 60% with a reduced bandgap from 3.01 eV to 0.04 eV, as well as indirect to direct bandgap transition along Al sites at x = 40%. The density of states shows that the valence band shifts towards the Fermi level by inducing a metallicity in La<sub>1-x</sub>Mg<sub>x</sub>AlO<sub>3</sub> format at 60% configuration. Mechanically, LaAlO3 experiences brittle to ductile transition for both dopingsystems except LaAl<sub>1-x </sub>Mg<sub>x</sub>O<sub>3</sub> at 40% configuration. The higher ranges of optical peaks for both systems are identified for 0‒40% ranges as compared to other configurations. Fortunately, this study reveals the tunability of LaAlO<sub>3</sub> structure in structural, electronic, elastic, and optical aspects and also extends the availability of this material for future optoelectronic and mechanical applications.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.1000,"publicationDate":"2023-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Mg-doped LaAlO3 structure: A theoretical investigation of indirect to direct bandgap and brittle to ductile transition\",\"authors\":\"Aliza Zahoor, Tariq Mahmood, Muhammad Isa Khan\",\"doi\":\"10.1139/cjp-2022-0325\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Integrating chemical dopants into a pure lattice has fueled a novel concept of tuning the physical and chemical properties of existing materials under and beyond ambient conditions. By using first-principles calculation, we report the structural, electronic, elastic, and optical properties of pure and Mg-doped LaAlO<sub>3</sub> structure (La<sub>1-x</sub>Mg<sub>x</sub>AlO<sub>3</sub> and LaAl<sub>1-x</sub>Mg<sub>x</sub>O<sub>3</sub>), respectively, with the doping concentrations of x = 0%, 20%, 40%, 60%, 80%, and 100%. Our results show that Mg dopants induce metallicity along La sites at x = 60% with a reduced bandgap from 3.01 eV to 0.04 eV, as well as indirect to direct bandgap transition along Al sites at x = 40%. The density of states shows that the valence band shifts towards the Fermi level by inducing a metallicity in La<sub>1-x</sub>Mg<sub>x</sub>AlO<sub>3</sub> format at 60% configuration. Mechanically, LaAlO3 experiences brittle to ductile transition for both dopingsystems except LaAl<sub>1-x </sub>Mg<sub>x</sub>O<sub>3</sub> at 40% configuration. The higher ranges of optical peaks for both systems are identified for 0‒40% ranges as compared to other configurations. Fortunately, this study reveals the tunability of LaAlO<sub>3</sub> structure in structural, electronic, elastic, and optical aspects and also extends the availability of this material for future optoelectronic and mechanical applications.\",\"PeriodicalId\":9413,\"journal\":{\"name\":\"Canadian Journal of Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.1000,\"publicationDate\":\"2023-03-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Canadian Journal of Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1139/cjp-2022-0325\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Canadian Journal of Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1139/cjp-2022-0325","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
Mg-doped LaAlO3 structure: A theoretical investigation of indirect to direct bandgap and brittle to ductile transition
Integrating chemical dopants into a pure lattice has fueled a novel concept of tuning the physical and chemical properties of existing materials under and beyond ambient conditions. By using first-principles calculation, we report the structural, electronic, elastic, and optical properties of pure and Mg-doped LaAlO3 structure (La1-xMgxAlO3 and LaAl1-xMgxO3), respectively, with the doping concentrations of x = 0%, 20%, 40%, 60%, 80%, and 100%. Our results show that Mg dopants induce metallicity along La sites at x = 60% with a reduced bandgap from 3.01 eV to 0.04 eV, as well as indirect to direct bandgap transition along Al sites at x = 40%. The density of states shows that the valence band shifts towards the Fermi level by inducing a metallicity in La1-xMgxAlO3 format at 60% configuration. Mechanically, LaAlO3 experiences brittle to ductile transition for both dopingsystems except LaAl1-x MgxO3 at 40% configuration. The higher ranges of optical peaks for both systems are identified for 0‒40% ranges as compared to other configurations. Fortunately, this study reveals the tunability of LaAlO3 structure in structural, electronic, elastic, and optical aspects and also extends the availability of this material for future optoelectronic and mechanical applications.
期刊介绍:
The Canadian Journal of Physics publishes research articles, rapid communications, and review articles that report significant advances in research in physics, including atomic and molecular physics; condensed matter; elementary particles and fields; nuclear physics; gases, fluid dynamics, and plasmas; electromagnetism and optics; mathematical physics; interdisciplinary, classical, and applied physics; relativity and cosmology; physics education research; statistical mechanics and thermodynamics; quantum physics and quantum computing; gravitation and string theory; biophysics; aeronomy and space physics; and astrophysics.