Details

Autor(en) / Beteiligte

• Qiu, Dongchao
• Zhang, Zili
• Li, Jia
• Cheng, Shaoheng
• Li, Hongdong

Titel

Structural and electronic properties of two-dimensional (110) diamond nanofilms by first-principles calculations

Ist Teil von

• Diamond and related materials, 2018-04, Vol.84, p.55-61

Ort / Verlag

Amsterdam: Elsevier B.V

Erscheinungsjahr

2018

Link zum Volltext

Quelle

Access via ScienceDirect (Elsevier)

Beschreibungen/Notizen

• Based on the first-principles calculations, we investigate the structural and electronic properties of pure and hydrogenated two-dimensional (2D) (110)-oriented diamond nanofilms related to the layer number (n). After structural optimization, for the pure (110) diamond nanofilms at n = 1 and 2, the original buckling 2D diamonds reconstruct into the planar graphene. For the pure 2D diamond films at n ≥ 3 and the cases of semi-hydrogenated and full-hydrogenated 2D diamond nanofilms, the original diamond structures are energetically favorable to be maintained. The calculated electronic properties of these optimized structures show that the pure and semi-hydrogenated 2D diamond nanofilms have metallic characteristics, and the full-hydrogenated structures are semiconductors. It theoretically demonstrates that the n and surface functionalization could effectively modulate the structural and electronic properties of the 2D atomically thick (110) diamond nanofilms, revealing their applications in numerous practical fields especially fabricating low-dimensional optoelectronic devices. [Display omitted] •The structural and electronic properties of 2D (110) diamond nanofilms are studied.•The properties show a dependent behavior on layer number and surface hydrogenation.