• Journal of Semiconductors
  • Vol. 40, Issue 6, 062004 (2019)
Pengxiang Bai, Shiying Guo, Shengli Zhang, Hengze Qu, Wenhan Zhou, and Haibo Zeng
Author Affiliations
  • MIIT Key Laboratory of Advanced Display Materials and Devices, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, China
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    DOI: 10.1088/1674-4926/40/6/062004 Cite this Article
    Pengxiang Bai, Shiying Guo, Shengli Zhang, Hengze Qu, Wenhan Zhou, Haibo Zeng. Electronic band structures and optical properties of atomically thin AuSe: first-principle calculations[J]. Journal of Semiconductors, 2019, 40(6): 062004 Copy Citation Text show less

    Abstract

    As a large family of 2D materials, transition metal dichalcogenides (TMDs) have stimulated numerous works owing to their attractive properties. The replacement of constituent elements could promote the discovery and fabrication of new nano-film in this family. Using precious metals, such as platinum and palladium, to serve as transition metals combined with chalcogen is a new approach to explore novel TMDs. Also, the proportion between transition metal and chalcogen atoms is found not only to exist in conventional form of 1 : 2. Herein, we reported a comprehensive study of a new 2D precious metal selenide, namely AuSe monolayer. Based on density functional theory, our result indicated that AuSe monolayer is a semiconductor with indirect band-gap of 2.0 eV, which possesses superior dynamic stability and thermodynamic stability with cohesive energy up to –7.87 eV/atom. Moreover, it has been confirmed that ionic bonding predominates in Au–Se bonds and absorption peaks in all directions distribute in the deep ultraviolet region. In addition, both vibration modes dominating marked Raman peaks are parallel to the 2D plane.
    $ {E_{{\rm{coh}}}} = - \frac{{ {n{E_{{\rm{Au}}}} + n{E_{{\rm{Se}}}} - {E_{{\rm{AuSe}}}}} }}{{2n}}, $ ()

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    $m_{\rm{p}}^* = - {\hbar ^2}{\left( {\frac{{{\partial ^2}E}}{{\partial {k^2}}}} \right)^{ - 1}},$ ()

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    Pengxiang Bai, Shiying Guo, Shengli Zhang, Hengze Qu, Wenhan Zhou, Haibo Zeng. Electronic band structures and optical properties of atomically thin AuSe: first-principle calculations[J]. Journal of Semiconductors, 2019, 40(6): 062004
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