Functionalization reveals potential opportunities for
modifying
essential properties and designing materials due to the strong interaction
between functionalized atoms and the surface. Among them, hydrogenation
possesses such a way to control electronic and optical characteristics.
In this paper, the stability and transformed electronic, optical properties
of H-functionalized GaSe in two cases (single and double sites) were
reported that exhibit the effects of hydrogen functionalization via
first-principles calculations. Formation energies suggest that H-functionalized
GaSe systems are stable for construction. H-GaSe and 2H-GaSe display
distinct properties based on the functionalized way (single- or double-site
functionalization). Accordingly, H-GaSe is metallic, while 2H-GaSe
belongs to a semiconductor. The magnetic configuration with ferro-
and anti-ferromagnetic could be found in H- and 2H-functionalized
cases through spin distribution, respectively. Especially, the chemical
hybridized bonds of Se–H, Ga–Se, and Ga–Ga corresponding
to s-sp
3
and sp
3
-sp
3
bondings, respectively,
are clearly verified in the orbital-projected density of states and
charge density. The optical properties of 2H-GaSe could provide the
main characteristics of a semiconductor, which is the limited range
of transparency by electronic absorption at short and long wavelengths.
Moreover, increasing the number of GaSe segments (
L
) could change the band gap leading to application in the band gap
engineering of the 2H-GaSe systems. Thus, hydrogen functionalization
could provide the possible manner for adjusting and controlling features
of GaSe, promising for the development of electronic devices and applications.