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Large Excitonic Effects In Monolayers Of Molybdenum And Tungsten Dichalcogenides, Ashwin Ramasubramaniam

Mechanical and Industrial Engineering Faculty Publication Series

Quasiparticle band structures and optical properties of MoS2, MoSe2, MoTe2, WS2, and WSe2 monolayers are studied using the GW approximation in conjunction with the Bethe-Salpeter equation (BSE). The inclusion of two-particle excitations in the BSE approach reveals the presence of two strongly bound excitons (A and B) below the quasiparticle absorption onset arising from vertical transitions between a spin-orbit-split valence band and the conduction band at the K point of the Brillouin zone. The transition energies for monolayer MoS2, in particular, are shown to be in excellent agreement with available absorption and photoluminescence measurements. Excitation energies for the remaining monolayers …