The DFT Study of Electronic and Optical Properties of the Surface Functional SiGe, GeSn and GeSn Nanostructures
The Chiang Mai Journal of Science is an international English language peer-reviewed journal which is published in open access electronic format 6 times a year in January, March, May, July, September and November by the Faculty of Science, Chiang Mai University. Manuscripts in most areas of science...
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Faculty of Science, Chiang Mai University
2020
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th-cmuir.6653943832-698862020-10-08T08:36:16Z The DFT Study of Electronic and Optical Properties of the Surface Functional SiGe, GeSn and GeSn Nanostructures Roohan Thirayatorn Pornsawan Sikam Pairot Moontragoon Zoran Ikonic optical properties electronic circular dichroism (ECD) TD-DFT surface functional SiGe GeSn and GeSn SiGe GeSn and GeSn nanostructures The Chiang Mai Journal of Science is an international English language peer-reviewed journal which is published in open access electronic format 6 times a year in January, March, May, July, September and November by the Faculty of Science, Chiang Mai University. Manuscripts in most areas of science are welcomed except in areas such as agriculture, engineering and medical science which are outside the scope of the Journal. Currently, we focus on manuscripts in biology, chemistry, physics, materials science and environmental science. Papers in mathematics statistics and computer science are also included but should be of an applied nature rather than purely theoretical. Manuscripts describing experiments on humans or animals are required to provide proof that all experiments have been carried out according to the ethical regulations of the respective institutional and/or governmental authorities and this should be clearly stated in the manuscript itself. The Editor reserves the right to reject manuscripts that fail to do so. 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. 2020-10-08T08:36:16Z 2020-10-08T08:36:16Z 2020 Chiang Mai Journal of Science 47,4 (Special Issue II : July 2020), p.796-814 2465-3845 https://epg.science.cmu.ac.th/ejournal/dl.php?journal_id=11107 http://cmuir.cmu.ac.th/jspui/handle/6653943832/69886 Eng Faculty of Science, Chiang Mai University |
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optical properties electronic circular dichroism (ECD) TD-DFT surface functional SiGe GeSn and GeSn SiGe GeSn and GeSn nanostructures |
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optical properties electronic circular dichroism (ECD) TD-DFT surface functional SiGe GeSn and GeSn SiGe GeSn and GeSn nanostructures Roohan Thirayatorn Pornsawan Sikam Pairot Moontragoon Zoran Ikonic The DFT Study of Electronic and Optical Properties of the Surface Functional SiGe, GeSn and GeSn Nanostructures |
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The Chiang Mai Journal of Science is an international English language peer-reviewed journal which is published in open access electronic format 6 times a year in January, March, May, July, September and November by the Faculty of Science, Chiang Mai University. Manuscripts in most areas of science are welcomed except in areas such as agriculture, engineering and medical science which are outside the scope of the Journal. Currently, we focus on manuscripts in biology, chemistry, physics, materials science and environmental science. Papers in mathematics statistics and computer science are also included but should be of an applied nature rather than purely theoretical. Manuscripts describing experiments on humans or animals are required to provide proof that all experiments have been carried out according to the ethical regulations of the respective institutional and/or governmental authorities and this should be clearly stated in the manuscript itself. The Editor reserves the right to reject manuscripts that fail to do so. |
author |
Roohan Thirayatorn Pornsawan Sikam Pairot Moontragoon Zoran Ikonic |
author_facet |
Roohan Thirayatorn Pornsawan Sikam Pairot Moontragoon Zoran Ikonic |
author_sort |
Roohan Thirayatorn |
title |
The DFT Study of Electronic and Optical Properties of the Surface Functional SiGe, GeSn and GeSn Nanostructures |
title_short |
The DFT Study of Electronic and Optical Properties of the Surface Functional SiGe, GeSn and GeSn Nanostructures |
title_full |
The DFT Study of Electronic and Optical Properties of the Surface Functional SiGe, GeSn and GeSn Nanostructures |
title_fullStr |
The DFT Study of Electronic and Optical Properties of the Surface Functional SiGe, GeSn and GeSn Nanostructures |
title_full_unstemmed |
The DFT Study of Electronic and Optical Properties of the Surface Functional SiGe, GeSn and GeSn Nanostructures |
title_sort |
dft study of electronic and optical properties of the surface functional sige, gesn and gesn nanostructures |
publisher |
Faculty of Science, Chiang Mai University |
publishDate |
2020 |
url |
https://epg.science.cmu.ac.th/ejournal/dl.php?journal_id=11107 http://cmuir.cmu.ac.th/jspui/handle/6653943832/69886 |
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1681752801802190848 |