4 research outputs found
Ab initio estimate of temperature dependence of electrical conductivity in a model amorphous material: hydrogenated amorphous silicon
We present an ab initio calculation of the DC conductivity of amorphous
silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used
to obtain the DC conductivity, by thermal averaging over extended dynamical
simulation. Its application to disordered solids is discussed. The conductivity
is computed for a wide range of temperatures and doping is explored in a naive
way by shifting the Fermi level. We observed the Meyer-Neldel rule for the
electrical conductivity with E_MNR = 0.06 eV and a temperature coefficient of
resistance, TCR ~ -2.0% K^-1 for a-Si:H. In general, experimental trends are
reproduced by these calculations, and this suggests the possible utility of the
approach for modeling carrier transport in other disordered systems.Comment: 9 pages, 8 figures, submitted to PRB Comments: corrected typos,
referee's comments include