Structural, Electronic, and Optical Properties of Bulk Graphdiyne

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• 作者：Guangfu Luo ; Qiye Zheng ; Wai-Ning Mei ; Jing Lu ; Shigeru Nagase
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：June 27, 2013
• 年：2013
• 卷：117
• 期：25
• 页码：13072-13079
• 全文大小：629K
• 年卷期：v.117,no.25(June 27, 2013)
• ISSN：1932-7455

文摘

Graphdiyne is a newly discovered 2D carbon allotrope with many special features. Using density functional theory plus van der Waals (vdW) density functional, we investigate the structural, electronic, and optical properties of several possible graphdiyne bulk structures. We find that bulk graphdiyne can be either a semiconductor or a metal, depending on its stacking configuration. The interlayer vdW force red shifts the optical absorption peaks of bulk graphdiyne relative to those of the monolayer, and spectra of different stackings display notable differences in the energy range below 1 eV. Finally, combining with previous electrical and optical experiments, we identify the structure of the recently synthesized graphdiyne film.