Large scale calculations of thermoelectric transport coefficients: a case study of {\gamma}-graphyne with point defects

TL;DR

This paper introduces an efficient computational method to evaluate thermoelectric transport properties in large, defect-containing materials, demonstrated on {\

Contribution

It presents a novel approach combining linear response theory and kernel polynomial method for large-scale defect systems.

Findings

Vacancies and impurities significantly affect thermoelectric properties.

The method enables calculations for systems with millions of atoms.

Large-scale calculations are feasible with the proposed approach.

Abstract

Defects such as vacancies and impurities could have profound effects on the transport properties of thermoelectric materials. However, it is usually quite difficult to directly calculate the thermoelectric properties of defect-containing systems via first-principles method since very large supercell is required. In this work, based on the linear response theory and the kernel polynomial method, we present an efficient approach that can help to calculate the thermoelectric transport coefficients of a large system containing millions of atoms at arbitrary chemical potential and temperature. As a prototype example, we consider dilute vacancies and hydrogen impurities in a large scale {\gamma}-graphyne sheet and discuss their effects on the thermoelectric transport properties.