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Effect of Mn Incorporated into LiNbO3 Crystal Structure on the Electronic and Optical Properties Using First-Principles Study
- Source :
- Defect and Diffusion Forum. 425:15-20
- Publication Year :
- 2023
- Publisher :
- Trans Tech Publications, Ltd., 2023.
-
Abstract
- The structural, electronic and optical properties of lithium niobate (LiNbO3) and manganese (Mn)-doped LiNbO3 are investigated using a first-principles study. The first-principles calculation in this work is implemented using CASTEP computer code with GGA-PBE correlation. The band structure and density of states are calculated to analyze the effect of Mn doping on the electronic properties of LiNbO3. Hubbard U correction is applied to Nb 4d state with U= 11 eV and the corrected band gap obtained is 3.771 eV. LiNbO3 doped with Mn shows a reduction in the band gap energy which is 1.9889 eV. The dielectric constant and refractive index of LiNbO3 and Mn-doped LiNbO3 are also calculated. The optical absorption results suggest there is a shift in the absorption edge towards the visible region in comparison with the LiNbO3. The improvement in band gap and optical absorption in Mn-doped LiNbO3 making it a promising material for photovoltaic and photocatalysis applications.
- Subjects :
- Radiation
General Materials Science
Condensed Matter Physics
Subjects
Details
- ISSN :
- 16629507
- Volume :
- 425
- Database :
- OpenAIRE
- Journal :
- Defect and Diffusion Forum
- Accession number :
- edsair.doi...........8ba52001fafe361c32cb08b3ca4db46c
- Full Text :
- https://doi.org/10.4028/p-h9p342