Electronic and Optical Properties of MoS_2

摘要

Electronic properties along with the absorption coefficients and dielectric tensors of MoS_2 thin films in (0001) direction and the bulk state have been computed using density functional theory within full potential linearized augmented plane wave method. Surface energies and work functions are also deduced for different number of layers to check the quantum size effects and thereby the stability of thin films. The dielectric tensors and absorption coefficients (optical properties) of these materials are discussed to explore the utility of MoS_2 in photovoltaic applications.