作者: X. H. Yang
DOI: 10.1063/1.3679569
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摘要: The electron densities of states in semiconductors n-doped ZnTe1−xFx and p-doped ZnTe1−yNy are calculated with the first principles based on density functional theory. F N atoms induce steep (DOSs) conduction valence band edges, respectively, owing to high electronegativities elements as compared Te. results show that lower carrier concentration, sharper DOS, smaller distances Fermi level chemical potential (µ) from edge. It is DOS µ lead larger Seebeck coefficients. For same concentration temperature, coefficients much than ones whole temperature range due near Moreover, power factors those below ∼1200 K, spite electrical conductivities ZnTe1−yNy. investigation this paper further demonstrates only engineering sharp DOSs edges through heavily doping hetero-elements can transport properties be enhanced significantly.