A review of recent progress in thermoelectric materials through computational methods

J. Julio Gutiérrez Moreno, Jiang Cao, Marco Fronzi, M. Hussein N. Assadi

Research output: Contribution to journalReview articlepeer-review

22 Citations (Scopus)


Reducing our overwhelming dependence on fossil fuels requires groundbreaking innovations in increasing our efficiency in energy consumption for current technologies and moving towards renewable energy sources. Thermoelectric materials can help in achieving both goals. Moreover, because of recent advances in high-performance computing, researchers more increasingly rely on computational methods in discovering new thermoelectric materials with economically feasible performance. In this article, significant thermoelectric materials discovered through these computational methods are systematically reviewed. Furthermore, the primary computational tools that aid the design of the next-generation thermoelectric materials are introduced and discussed. These techniques include various levels of density functional theory, electronic transport simulations, and phonon calculations.

Original languageEnglish
Article number16
JournalMaterials for Renewable and Sustainable Energy
Issue number3
Publication statusPublished - 2020 Sept 1
Externally publishedYes


  • Density functional theory
  • DFT + U
  • Heterostructures
  • Phonon dispersion
  • Thermoelectric materials
  • Transport phenomena

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Materials Chemistry


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