A density functional theory study of electronic properties of substitutional alloying of monolayer MoS2 and CeS2 surface models

The electronic properties of Mo1-xCexS2 alloy surfaces, calculated using density functional theory, for full compositional range are being reported. The calculation, carried out within generalized gradient approximation, revealed that substitutional incorporation of Ce on cationic sublattice of MoS2 caused an increase in population of states near Fermi level in the band structure. A consistent decrease in Fermi energy was observed whereas semiconductor to metal transition taken place at 16.67% concentration of Ce into MoS2. The structural modifications and formation of alloys from an energetic point of view is discussed in detail. (C) 2016 Elsevier B.V. All rights reserved.