(a) and (b) First-principles calculated formation enthalpies for MoS2(1− x )Se2 x and WS2(1− x )Se2 x , respectively, along with the CE fitted results. The formation enthalpies predicted by CE for all symmetry-inequivalent alloy configurations (∼17 000) up to 24 atoms per cell are also given. (c) The structure of ground states of MoS2(1− x )Se2 x at 0 K. The dashed lines indicate the corresponding supercells.
Effective pair interaction J pair of MoS2(1− x )Se2 x as a function of pair distance. Inset: The cluster figures (red balls) associated with the two largest positive J values.
First-principles calculated, CE fitted and CE predicted formation enthalpies for MoSe2(1− x )Te2 x , WSe2(1− x )Te2 x , MoS2(1− x )Te2 x , and WS2(1− x )Te2 x .
Phase diagrams for MoSe2(1− x )Te2 x , WSe2(1− x )Te2 x , MoS2(1− x )Te2 x , and WS2(1− x )Te2 x . The areas of phase separation are shaded.
(a) Lattice constant of MX2(1− x )X′2 x alloys as a function of concentration x. (b) The band gap of MX2(1− x )X′2 x alloys as a function of concentration. (c) and (d) The VBM and CBM positions of Mo and W alloys as a function of concentration. The vacuum level is taken as zero energy reference.
Bowing parameters for the lattice constant (b lat), band gap (b Gap), VBM position (b VB), and CBM position (b VB) of MX2(1− x )X′2 x random alloys, as well as the decomposed bowing parameters for band gap and band edge positions in the VD, CEX, and SR processes.
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