Diagrammatic quantum Monte Carlo toward the calculation of transport properties in disordered semiconductors

TL;DR

This paper introduces a novel diagrammatic quantum Monte Carlo method for accurately calculating transport properties in disordered semiconductors, effectively handling both dynamic and static disorder.

Contribution

The paper develops a unified, numerically exact Monte Carlo framework that efficiently evaluates transport-related quantities in large disordered semiconductor systems.

Findings

Method is validated across broad parameter regimes.

Numerical cost is independent of system size.

Framework enables calculation of mobility and other transport properties.

Abstract

A new diagrammatic quantum Monte Carlo approach is proposed to deal with the imaginary time propagator involving both dynamic disorder (i.e., electron-phonon interactions) and static disorder of local or nonlocal nature in a unified and numerically exact way. The establishment of the whole framework relies on a general reciprocal-space expression and a generalized Wick's theorem for the static disorder. Since the numerical cost is independent of the system size, various physical quantities such as the thermally averaged coherence, Matsubara one-particle Green's function and current autocorrelation function can be efficiently evaluated in the thermodynamic limit (infinite in the system size). The validity and performance of the proposed approach are systematically examined in a broad parameter regimes. This approach, combined with proper numerical analytic continuation methods and first-principles calculations, is expected to be a versatile tool toward the calculation of various transport properties like mobilities in realistic semiconductors involving multiple electronic energy bands, high-frequency optical and low-frequency acoustic phonons, different forms of dynamic and static disorders, anisotropy, etc.