Large scale calculations of thermoelectric transport coefficients: a case study of γ-graphyne with point defects
arXiv:1707.07245 · doi:10.1088/1361-648X/aa8a07
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 γ-graphyne sheet and discuss their effects on the thermoelectric transport properties.
References in corpus (16)
- Thermal Properties of Graphene, Carbon Nanotubes and Nanostructured Carbon Materials
- Epitaxial Growth of Two-Dimensional Stanene
- Electronic Properties of Disordered Two-Dimensional Carbon
- Hopping Transport through Defect-induced Localized States in Molybdenum Disulfide
- The Kernel Polynomial Method
- Thermoelectric and Magnetothermoelectric Transport Measurements of Graphene
- Anomalous thermoelectric transport of Dirac particles in graphene
- The thermopower and Nernst Effect in graphene in a magnetic field
- Fast Algorithm for Finding the Eigenvalue Distribution of Very Large Matrices
- Theory of thermopower in 2D graphene
- Effect of Point Defects on the Optical and Transport Properties of MoS2 and WS2
- Real-space calculation of the conductivity tensor for disordered topological matter
- Spin Transport in Hydrogenated Graphene
- Quantum Hall effect and semiconductor to semimetal transition in biased black phosphorus
- Thermopower of gapped bilayer graphene
- Electrical transport properties of Co-based skutterudites filled with Ag and Au