Strain tunability of the properties of Fe- doped lithium niobate for optoelectronic applications: Theoretical insights

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2023-03-07 DOI:10.3233/mgc-220062
Ashish Raturi, P. Mittal, S. Choudhary
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Abstract

This work elucidates the impact of strain on the optical and electronic properties of Fe-doped lithium niobate using density functional theory. The Fe-doped lithium niobate is applied with the tensile and compressive strain (10% and 20%) and optical properties are analyzed. Lithium niobate, a large bandgap material (bandgap 3.56 eV), has absorption limited to the UV region of the optical spectrum only. For the Fe-doped lithium niobate, the bandgap is 1.38 eV, with low absorption in the visible region. The computed results show that the tensile and compressive strains have significantly narrowed down the bandgap of Fe-doped lithium niobate in compression to the unstrained structures. The decrease in the bandgap is largest for the tensile strain of 20% among all the applied strains. Further, visible light absorption is also improved due to the application of strain. The improvement in visible light absorption is highest for the tensile strain of 20% with absorption completely shifted in the desired visible region. The improved visible absorption due to the applied strain makes Fe-doped lithium niobate a potential candidate for optoelectronics and solar applications.
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光电应用中掺铁铌酸锂性质的应变可调性:理论见解
本文利用密度泛函理论阐明了应变对掺铁铌酸锂的光学和电子特性的影响。对掺铁铌酸锂施加10%和20%的拉伸和压缩应变,并分析其光学性能。铌酸锂是一种大带隙材料(带隙3.56 eV),其吸收仅限于光谱的紫外区。掺铁铌酸锂的带隙为1.38 eV,在可见光区吸收较低。计算结果表明,在拉伸应变和压缩应变的作用下,掺铁铌酸锂压缩到非应变结构时的带隙明显缩小。在所有施加的应变中,当拉伸应变为20%时,带隙减小幅度最大。此外,由于应变的应用,可见光吸收也得到了改善。当拉伸应变为20%时,可见光吸收的改善最大,吸收完全转移到所需的可见光区域。由于施加应变而改善的可见光吸收使掺铁铌酸锂成为光电子和太阳能应用的潜在候选者。
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来源期刊
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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