Structural, electronic and optical properties of TcX2 (X = S, Se, Te) from first principles calculations
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- 作者：Mahmud Abdulsalama ; b ; mahmudaaa@yahoo.co.uk" class="auth_mail" title="E-mail the corresponding author ; Daniel Jouberta
- 关键词：DFT ; Electronic properties ; Optical properties ; Phonon band structure
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：1 April 2016
- 年：2016
- 卷：115
- 期：Complete
- 页码：177-183
- 全文大小：1067 K
文摘
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VdW-D2 predicted TcX2 (X = S, Se and Te) structural in better agreement with the experiment when compared with other considered DFT approximations.
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DFT and DFPT predicted that TcX2 (X = S, Se and Te) structures are mechanically stable against mechanical distortions.
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TcX2 (X = S, Se and Te) are indirect band gap semiconductors with fundamental band gap in the infra-red region of electromagnetic spectrum.
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TcX2 (X = S, Se and Te) are good absorbers of light in the upper infra-red and visible range of the electromagnetic spectrum.
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TcS2 and TcSe2 have binding energies that lies below the fundamental band gaps, whereas TcTe2 have only resonant excitons.
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TcX2 (X = S, Se and Te) have potential application in the manufacture of multilayer solar cells.