光电应用中掺铁铌酸锂性质的应变可调性:理论见解

IF 1.3 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Main Group Chemistry Pub Date : 2023-03-07 DOI:10.3233/mgc-220062
Ashish Raturi, P. Mittal, S. Choudhary
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引用次数: 0

摘要

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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Strain tunability of the properties of Fe- doped lithium niobate for optoelectronic applications: Theoretical insights
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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来源期刊
Main Group Chemistry
Main Group Chemistry 化学-化学综合
CiteScore
2.00
自引率
26.70%
发文量
65
审稿时长
>12 weeks
期刊介绍: Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.
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