Beilstein J. Nanotechnol.2018,9, 1820–1827, doi:10.3762/bjnano.9.173
functional theory (DFT) computations. The results showed SnSe2(1−x)S2x alloys with continuously changing bandgaps from 0.8 eV for SnSe2 to 1.59 eV for SnS2. The band structure of a SnSe2(1−x)S2xmonolayer can be further tuned by applied compressive and tensile strain. Moreover, tensile strain provides a
direct approach to improve the catalytic activity for the hydrogen evolution reaction (HER) on the basal plane of the SnSe2(1−x)S2xmonolayer. SnSeS and SnSe0.5S1.5 monolayers showed the best catalytic activity for HER at a tensile strain of 10%. This work provides a design for improved catalytic
activity of the SnSe2(1-x)S2xmonolayer.
Keywords: density functional theory (DFT); electronic properties; hydrogen evolution reaction; mechanical strain; SnSe2(1−x)S2xmonolayer; Introduction
Hydrogen is a clean energy source with outstanding properties such as high specific energy per mass, easy
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Figure 1:
(a) Top view and (b) side view of monolayer SnSeS. (c) Variation of the lattice constant as a funct...