We present site-dependent Sb-doping effects and optical phonon scattering-limited charge transport properties in a layered chalcogenide SnSe2. It was found that a group V element Sb acts as an electron acceptor at the cation site of Sn and as an electron donor at the anion site of Se in SnSe2 compounds. This phenomenon could be interpreted successfully by analyzing Bader atomic net charge, which is strongly affected by the difference of electronegativity between the elements. The charge transport mechanism in SnSe2, which had been controversial, was found to be optical phonon scattering with T−5/2-dependence, and the bandgap was measured to be ∼1.0 eV.
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Charge density distributions for the undoped and Sb-doped SnSe2 were calculated using density-functional theory and the Vienna ab initio simulation package (Refs. 20–23). In our charge density calculations, the cation site Sn and the anion site Se atoms are replaced with Sb dopant keeping crystal structural parameters at those parameters found in the experimental crystal structure.
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