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The DFT Study of Electronic and Optical Properties of the Surface Functional SiGe, GeSn and GeSn Nanostructures
Paper Type  |
Contributed Paper |
Title |
The DFT Study of Electronic and Optical Properties of the Surface Functional SiGe, GeSn and GeSn Nanostructures |
Author |
Roohan Thirayatorn, Pornsawan Sikam, Pairot Moontragoon* and Zoran Ikonic |
Email |
mpairo@kku.ac.th |
|
Abstract: The electronic and optical properties of Si, Ge, and Sn nanostructures are widely studied for
various applications, including drug delivery, cell imaging, biosensing and biomedical. This work considers
the effect on electronic and optical properties of SiGe, SiSn and GeSn nanostructures by varying
the surface functional and the structure size. The considered structures are about spherical-shaped,
with a zinc-blende crystal structure, and H, O+H, OH, and NH2-capped. The optimized structures
and their absorption energies are calculated by density functional theory (DFT) and time-dependent
density functional theory TD-DFT techniques. In all calculations, the B3LYP and 6-31g basis are used
for investigation of electronic and optical properties for SiGe nanostructures, while the LanL2DZ is
used for SiSn and GeSn nanostructures. The results show that the optical gap depends not only on
the size but also on the terminations on the nanostructure surface. This dependence allows for the
possibility of electronic and optical gap engineering. |
|
Start & End Page |
796 - 814 |
Received Date |
2019-07-18 |
Revised Date |
|
Accepted Date |
2020-04-20 |
Full Text |
Download |
Keyword |
optical properties, electronic circular dichroism (ECD), TD-DFT, surface functional SiGe, GeSn and GeSn, SiGe, GeSn and GeSn nanostructures |
Volume |
Vol.47 No.4 (Special Issue II : July 2020) |
DOI |
|
Citation |
Thirayatorn R., Sikam P., Moontragoon* P. and Ikonic Z., The DFT Study of Electronic and Optical Properties of the Surface Functional SiGe, GeSn and GeSn Nanostructures, Chiang Mai Journal of Science, 2020; 47(4): 796-814. |
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