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

IF 1.1 4区 物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY
Aliza Zahoor, Tariq Mahmood, Muhammad Isa Khan
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引用次数: 0

摘要

将化学掺杂剂集成到纯晶格中,引发了一种新的概念,即在环境条件下和超出环境条件下调整现有材料的物理和化学性质。通过第一性原理计算,我们分别报道了掺杂浓度为x = 0%、20%、40%、60%、80%和100%时纯LaAlO3和掺杂mg的laal1 - xmgxalo3结构(La1-xMgxAlO3和LaAl1-xMgxO3)的结构、电子、弹性和光学性质。结果表明,在x = 60%时,Mg掺杂剂诱导了La位点的金属丰度,带隙从3.01 eV减小到0.04 eV;在x = 40%时,Mg掺杂剂诱导了Al位点的带隙从间接过渡到直接转变。态密度表明,在60%构型下,La1-xMgxAlO3的金属丰度诱导价带向费米能级偏移。机械上,除了LaAl1-x MgxO3在40%配置下,两种掺杂体系的LaAlO3都经历了脆性到韧性的转变。与其他配置相比,这两个系统的光学峰值的较高范围为0-40%。幸运的是,这项研究揭示了LaAlO3结构在结构、电子、弹性和光学方面的可调性,并扩展了该材料在未来光电和机械应用中的可用性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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.
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来源期刊
Canadian Journal of Physics
Canadian Journal of Physics 物理-物理:综合
CiteScore
2.30
自引率
8.30%
发文量
65
审稿时长
1.7 months
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.
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