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

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