Abstract
An experimental group (
Angew. Chem., Int. Ed.
, 2021,
60
, 7013–7017) has recently demonstrated the synthesis of two-dimensional (2D) RuSe
2
, which was shown to hold promise for hydrogen evolution due to enhanced HER performance. Herein, we studied the effects of external factors (strain, electric field, and atom adsorption) on the electronic and magnetic properties of T′-RuX
2
(X = S, Se) sheets using DFT+
U
calculations. The estimated carrier effective mass results show that electrons are heavier than holes for T′-RuX
2
sheets. The band-gap increases when the bi-axial strain increases from −5% to −1% (−5% to 1%) for T′-RuS
2
(RuSe
2
) and then decreases beyond these strain points. We found that the T′-RuX
2
sheets exhibit a semiconductor to metal transition under a maximum electric field strength of 10 V nm
−1
. It is revealed that the magnetic moment can be achieved in T′-RuX
2
via
adsorption of Li, Na, and K atoms. The findings show that the AFM state is the preferred magnetic ground state for T′-RuS
2
with adsorbed Li and Na, whereas FM is the magnetic ground state for the remaining atm-RuX
2
systems. Interestingly, an indirect to direct transition of the band-gap for T′-RuS
2
with adsorbed K was found whereas the remaining T′-RuX
2
with adsorbed Li, Na and K atoms showed either half-metallic or metallic electronic properties. Our results can extend the application of T′-RuX
2
sheets in actuating, optoelectronic and spintronic fields.