Tailoring the optical properties of MoS2 and WS2 single layers via organic functionalization
2019
Tailoring the structural and electronic properties of 2D materials is fundamental to boost their
use in a wide range of technological applications. In this paper, by means of first principles
simulations, we show how methyl functionalization of MoS2 and WS2 monolayers can be
employed to change their energy gap, tune their optoelectronic properties and modify the
relative stability of their structural phases (or polytypes). In particular for both compound
monolayers, we find that the most stable semiconducting H phase becomes metallic upon
methyl functionalization, while in the metastable T’ phase the band gap increases as a
function of the -CH3 coverage; correspondingly the phase stability is reversed and the on-set
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