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• W3100425573 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." @default.
• W3100425573 created "2020-11-23" @default.
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• W3100425573 date "2017-10-19" @default.
• W3100425573 modified "2023-10-14" @default.
• W3100425573 title "Large-scale calculations of thermoelectric transport coefficients: a case study ofγ-graphyne with point defects" @default.
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• W3100425573 doi "https://doi.org/10.1088/1361-648x/aa8a07" @default.
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