Large-scale calculations of thermoelectric transport coefficients: a case study of γ -graphyne with point defects
Year: 2017
Type: article
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 methods since a 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 γ-graphyne sheet and discuss their effects on the thermoelectric transport properties.
Authors: Jinghua Liang, Huijun Liu, Dengdong Fan, Peiheng Jiang
Institution: Wuhan University
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2736878788