Ab initio estimate of temperature dependence of electrical conductivity in a model amorphous material: hydrogenated amorphous silicon

TL;DR

This paper uses ab initio methods to calculate the temperature-dependent electrical conductivity of amorphous silicon and hydrogenated amorphous silicon, reproducing experimental trends and exploring doping effects.

Contribution

It introduces an ab initio approach applying the Kubo-Greenwood formula to disordered solids for temperature-dependent conductivity estimation.

Findings

Observed Meyer-Neldel rule with E_MNR = 0.06 eV

Calculated TCR ~ -2.0% K^-1 for a-Si:H

Reproduced experimental conductivity trends

Abstract

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.