Abstract
Experimental and theoretical studies show that two-dimensional (2D)
materials have great potential applications in the fields of
optoelectronics, semiconductors and spintronic devices. Based on the
First Principles, the stability, band structure, electronic properties
and optical properties of hydrogenated C3B, a new graphene like
two-dimensional (2D) material, are studied in this paper. The results
show that: firstly, with the increase of hydrogenation degree, the sp2
orbital hybridization in C3B structure gradually transits to a more
stable sp3 mode, and the valence band energy near the Fermi level
decreases; Secondly, adsorbed H atoms can regulate the bandgap of C3B.
When the number of adsorbed H is even, C3B structure behaves as a
semiconductor, and meanwhile the bandgap increases. When H atoms is odd,
C3B is easy to show metallicity; Finally, the main absorption peak of
the optical absorption spectrum decreases first and then increases with
the increase of H concentration. The law of the secondary absorption
peak is opposite to the main peak. When the ratio of hydrogenation is
50%, an obvious secondary absorption peak appears. This study confirms
that hydrogenation is an effective way to regulate the electronic
properties of materials, which can expand the application of 2D material
C3B in optoelectronic devices.