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6CCVD Research

Structural and electronic properties of two-dimensional atomically thick (100) diamond nanofilms by first-principles calculations

At a Glance

Section titled ā€œAt a Glanceā€
MetadataDetails
Publication Date2019-06-03
JournalJournal of Applied Physics
AuthorsZhaolong Sun, Dongchao Qiu, Nan Gao, Hongdong Li
InstitutionsJilin University, State Key Laboratory of Superhard Materials
Citations14

Abstract

Section titled ā€œAbstractā€

In this work, the structural and electronic properties of two-dimensional (2D) atomically thick (100) diamond nanofilms are investigated by first-principles calculations. The results of phonon dispersion curves and ab initio molecular dynamics simulations indicate that the nanofilms are dynamically and thermally stable with three types of reconstructed surfaces (named 5-MR, 5-7-MR, and 5/5-7-MR). The bandgaps (Eg) of the nanofilms with 5-MR and 5-7-MR patterns are in regions of 1.02-1.40 eV and 0.32-0.55 eV, respectively, and an oscillatory phenomenon of Eg appears related to parity of the layer number. The nanofilms with the 5/5-7-MR pattern show a metallic feature. The variations in Eg are determined by surface states with different configurations. These novel diamond-based structures may be useful for applications such as 2D semiconductors in diamond-based electronic devices.

Tech Support

Section titled ā€œTech Supportā€

Original Source

Section titled ā€œOriginal Sourceā€

References

Section titled ā€œReferencesā€
  1. 2003 - Thin-Film Diamond I

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