skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors

Abstract

The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). An understanding of the transport details can lead to material designs with better performances. In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground-state properties of materials (such as band structure and phonon dispersion) accurately. Accordingly, methods have been developed to calculate the transport properties based on an ab initio approach. We focus on the thermal, electrical, and thermoelectric transport properties of semiconductors, which represent the basic transport characteristics of the two degrees of freedom in solids—electronic and lattice degrees of freedom. Starting from the coupled electron-phonon Boltzmann transport equations, we illustrate different scattering mechanisms that change the transport features and review the first-principles approaches that solve the transport equations. We then present the first-principles results on the thermal and electrical transport properties of semiconductors. The discussions are grouped based on different scattering mechanisms including phonon-phonon scattering, phonon scattering by equilibrium electrons, carrier scattering by equilibrium phonons, carrier scattering by polar optical phonons, scatterings due to impurities, alloying and doping, and the phonon drag effect. Wemore » show how the first-principles methods allow one to investigate transport properties with unprecedented detail and also offer new insights into the electron and phonon transport. The current status of the simulation is mentioned when appropriate and some of the future directions are also discussed.« less

Authors:
 [1];  [1];  [1]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering
Publication Date:
Research Org.:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1371451
Grant/Contract Number:  
SC0001299; FG02-09ER46577
Resource Type:
Accepted Manuscript
Journal Name:
Semiconductor Science and Technology
Additional Journal Information:
Journal Volume: 31; Journal Issue: 4; Journal ID: ISSN 0268-1242
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; mobility; Seebeck coefficient; thermal conductivity; semiconductor; scattering mechanism; mean free path; accumulated contribution

Citation Formats

Zhou, Jiawei, Liao, Bolin, and Chen, Gang. First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors. United States: N. p., 2016. Web. doi:10.1088/0268-1242/31/4/043001.
Zhou, Jiawei, Liao, Bolin, & Chen, Gang. First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors. United States. doi:10.1088/0268-1242/31/4/043001.
Zhou, Jiawei, Liao, Bolin, and Chen, Gang. Mon . "First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors". United States. doi:10.1088/0268-1242/31/4/043001. https://www.osti.gov/servlets/purl/1371451.
@article{osti_1371451,
title = {First-principles calculations of thermal, electrical, and thermoelectric transport properties of semiconductors},
author = {Zhou, Jiawei and Liao, Bolin and Chen, Gang},
abstractNote = {The transport properties of semiconductors are key to the performance of many solid-state devices (transistors, data storage, thermoelectric cooling and power generation devices, etc). An understanding of the transport details can lead to material designs with better performances. In recent years simulation tools based on first-principles calculations have been greatly improved, being able to obtain the fundamental ground-state properties of materials (such as band structure and phonon dispersion) accurately. Accordingly, methods have been developed to calculate the transport properties based on an ab initio approach. We focus on the thermal, electrical, and thermoelectric transport properties of semiconductors, which represent the basic transport characteristics of the two degrees of freedom in solids—electronic and lattice degrees of freedom. Starting from the coupled electron-phonon Boltzmann transport equations, we illustrate different scattering mechanisms that change the transport features and review the first-principles approaches that solve the transport equations. We then present the first-principles results on the thermal and electrical transport properties of semiconductors. The discussions are grouped based on different scattering mechanisms including phonon-phonon scattering, phonon scattering by equilibrium electrons, carrier scattering by equilibrium phonons, carrier scattering by polar optical phonons, scatterings due to impurities, alloying and doping, and the phonon drag effect. We show how the first-principles methods allow one to investigate transport properties with unprecedented detail and also offer new insights into the electron and phonon transport. The current status of the simulation is mentioned when appropriate and some of the future directions are also discussed.},
doi = {10.1088/0268-1242/31/4/043001},
journal = {Semiconductor Science and Technology},
number = 4,
volume = 31,
place = {United States},
year = {2016},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 23 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Density functional theory: Its origins, rise to prominence, and future
journal, August 2015


Inhomogeneous Electron Gas
journal, November 1964


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Challenges in Modeling Materials Properties Without Experimental Input
journal, August 2008


The high-throughput highway to computational materials design
journal, February 2013

  • Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
  • Nature Materials, Vol. 12, Issue 3
  • DOI: 10.1038/nmat3568

Predicting Phonon Properties from Equilibrium Molecular Dynamics Simulations
journal, January 2014


Nonequilirium Molecular Dynamics Methods for Lattice heat Conduction Calculations
journal, January 2014


Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon
journal, June 2014


Heat transport in silicon from first-principles calculations
journal, August 2011


Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007

  • Broido, D. A.; Malorny, M.; Birner, G.
  • Applied Physics Letters, Vol. 91, Issue 23
  • DOI: 10.1063/1.2822891

Zur kinetischen Theorie der Wärmeleitung in Kristallen
journal, January 1929


Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

  • Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
  • Reviews of Modern Physics, Vol. 73, Issue 2
  • DOI: 10.1103/RevModPhys.73.515

Method to extract anharmonic force constants from first principles calculations
journal, April 2008


Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations
journal, October 2014


Slave mode expansion for obtaining ab initio interatomic potentials
journal, July 2014


First-Principles Approach to Nonlinear Lattice Dynamics: Anomalous Spectra in PbTe
journal, September 2014


Density-functional approach to nonlinear-response coefficients of solids
journal, June 1989


Ab initio calculation of the linewidth of various phonon modes in germanium and silicon
journal, April 2003


Intrinsic phonon relaxation times from first-principles studies of the thermal conductivities of Si and Ge
journal, February 2010


Ab initio theory of the lattice thermal conductivity in diamond
journal, September 2009


Anharmonic properties from a generalized third-order ab initio approach: Theory and applications to graphite and graphene
journal, June 2013


Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths
journal, October 2014

  • Fugallo, Giorgia; Cepellotti, Andrea; Paulatto, Lorenzo
  • Nano Letters, Vol. 14, Issue 11
  • DOI: 10.1021/nl502059f

Phonon hydrodynamics in two-dimensional materials
journal, March 2015

  • Cepellotti, Andrea; Fugallo, Giorgia; Paulatto, Lorenzo
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7400

�ber die Quantenmechanik der Elektronen in Kristallgittern
journal, July 1929


The electron-phonon interaction, according to the adiabatic approximation
journal, October 1955

  • Ziman, J. M.
  • Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 51, Issue 4
  • DOI: 10.1017/S0305004100030784

Transport in Metals: Effect of the Nonequilibrium Phonons
journal, December 1958


XVII. The effect of free electrons on lattice conduction
journal, February 1956


First-principles calculations of electron mobilities in silicon: Phonon and Coulomb scattering
journal, May 2009

  • Restrepo, O. D.; Varga, K.; Pantelides, S. T.
  • Applied Physics Letters, Vol. 94, Issue 21
  • DOI: 10.1063/1.3147189

Theory of the Thermoelectric Power of Semiconductors
journal, December 1954


Seebeck Effect in Germanium
journal, June 1954


Reciprocal Relations in Irreversible Processes. I.
journal, February 1931


Reciprocal Relations in Irreversible Processes. II.
journal, December 1931


Electron-phonon interaction using Wannier functions
journal, October 2007


EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions
journal, December 2010

  • Noffsinger, Jesse; Giustino, Feliciano; Malone, Brad D.
  • Computer Physics Communications, Vol. 181, Issue 12, p. 2140-2148
  • DOI: 10.1016/j.cpc.2010.08.027

Maximally localized Wannier functions: Theory and applications
journal, October 2012

  • Marzari, Nicola; Mostofi, Arash A.; Yates, Jonathan R.
  • Reviews of Modern Physics, Vol. 84, Issue 4
  • DOI: 10.1103/RevModPhys.84.1419

Electron-Phonon Interaction via Electronic and Lattice Wannier Functions: Superconductivity in Boron-Doped Diamond Reexamined
journal, January 2007


Small phonon contribution to the photoemission kink in the copper oxide superconductors
journal, April 2008

  • Giustino, Feliciano; Cohen, Marvin L.; Louie, Steven G.
  • Nature, Vol. 452, Issue 7190
  • DOI: 10.1038/nature06874

Origin of superconductivity in boron-doped silicon carbide from first principles
journal, March 2009


Microscopic theory of electron-phonon interaction in insulators or semiconductors
journal, January 1976


Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
journal, August 2015


Fröhlich Electron-Phonon Vertex from First Principles
journal, October 2015


Convergence of electronic bands for high performance bulk thermoelectrics
journal, May 2011

  • Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron
  • Nature, Vol. 473, Issue 7345, p. 66-69
  • DOI: 10.1038/nature09996

High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys
journal, May 2008


Lattice Thermal Conductivity of Disordered Semiconductor Alloys at High Temperatures
journal, September 1963


The theory and properties of randomly disordered crystals and related physical systems
journal, July 1974


An ab initio study of multiple phonon scattering resonances in silicon germanium alloys
journal, May 2015

  • Mendoza, Jonathan; Esfarjani, Keivan; Chen, Gang
  • Journal of Applied Physics, Vol. 117, Issue 17
  • DOI: 10.1063/1.4919661

Role of light and heavy embedded nanoparticles on the thermal conductivity of SiGe alloys
journal, September 2011


The Scattering of Low-Frequency Lattice Waves by Static Imperfections
journal, December 1955


Isotope scattering of dispersive phonons in Ge
journal, January 1983


First-principles calculations for defects and impurities: Applications to III-nitrides
journal, April 2004

  • Van de Walle, Chris G.; Neugebauer, Jörg
  • Journal of Applied Physics, Vol. 95, Issue 8
  • DOI: 10.1063/1.1682673

First-Principles Calculation of Alloy Scattering in Ge x Si 1 x
journal, September 2006


Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study
journal, January 2011


Thermal conductivity of bulk and nanowire Mg 2 Si x Sn 1 x alloys from first principles
journal, November 2012


Phonon conduction in PbSe, PbTe, and PbTe 1 x Se x from first-principles calculations
journal, May 2012


Lattice thermal conductivity of Bi, Sb, and Bi-Sb alloy from first principles
journal, February 2014


Charge carrier scattering by defects in semiconductors
journal, June 2010


Modeling Transport in Ultrathin Si Nanowires: Charged versus Neutral Impurities
journal, September 2008

  • Rurali, Riccardo; Markussen, Troels; Suñé, Jordi
  • Nano Letters, Vol. 8, Issue 9
  • DOI: 10.1021/nl801409m

First-principles calculations for point defects in solids
journal, March 2014

  • Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann
  • Reviews of Modern Physics, Vol. 86, Issue 1
  • DOI: 10.1103/RevModPhys.86.253

Comprehensive Review of heat Transfer in Thermoelectric Materials and Devices
journal, January 2014


Modeling heat Conduction from First Principles
journal, January 2014


Lattice thermal conductivity of silicon from empirical interatomic potentials
journal, July 2005


Thermal Conductivity and Large Isotope Effect in GaN from First Principles
journal, August 2012


Ab initio thermal transport in compound semiconductors
journal, April 2013


Phonon-isotope scattering and thermal conductivity in materials with a large isotope effect: A first-principles study
journal, October 2013


Thermal conductivity of half-Heusler compounds from first-principles calculations
journal, September 2011


Microscopic mechanism of low thermal conductivity in lead telluride
journal, April 2012


Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling
journal, February 2014


Phonon thermal transport in Bi 2 Te 3 from first principles
journal, October 2014


Resonant bonding leads to low lattice thermal conductivity
journal, April 2014

  • Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4525

Thermal conductivity of fully filled skutterudites: Role of the filler
journal, May 2014


Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study
journal, March 2015


Acoustic Phonon Lifetimes and Thermal Transport in Free-Standing and Strained Graphene
journal, May 2012

  • Bonini, Nicola; Garg, Jivtesh; Marzari, Nicola
  • Nano Letters, Vol. 12, Issue 6, p. 2673-2678
  • DOI: 10.1021/nl202694m

Phonon thermal transport in strained and unstrained graphene from first principles
journal, April 2014


Hydrodynamic phonon transport in suspended graphene
journal, February 2015

  • Lee, Sangyeop; Broido, David; Esfarjani, Keivan
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7290

Thermal conductivity and phonon linewidths of monolayer MoS 2 from first principles
journal, December 2013

  • Li, Wu; Carrete, J.; Mingo, Natalio
  • Applied Physics Letters, Vol. 103, Issue 25
  • DOI: 10.1063/1.4850995

Phonon transport in single-layer transition metal dichalcogenides: A first-principles study
journal, September 2014

  • Gu, Xiaokun; Yang, Ronggui
  • Applied Physics Letters, Vol. 105, Issue 13
  • DOI: 10.1063/1.4896685

First-principles prediction of phononic thermal conductivity of silicene: A comparison with graphene
journal, January 2015

  • Gu, Xiaokun; Yang, Ronggui
  • Journal of Applied Physics, Vol. 117, Issue 2
  • DOI: 10.1063/1.4905540

Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles
journal, January 2015

  • Qin, Guangzhao; Yan, Qing-Bo; Qin, Zhenzhen
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 7
  • DOI: 10.1039/C4CP04858J

Strongly anisotropic in-plane thermal transport in single-layer black phosphorene
journal, February 2015

  • Jain, Ankit; McGaughey, Alan J. H.
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep08501

Flexural phonons and thermal transport in graphene
journal, September 2010


Phonon linewidth in III-V semiconductors from density-functional perturbation theory
journal, May 1998


A first-principles molecular dynamics approach for predicting optical phonon lifetimes and far-infrared reflectance of polar materials
journal, September 2012

  • Bao, Hua; Qiu, Bo; Zhang, Yu
  • Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 113, Issue 13
  • DOI: 10.1016/j.jqsrt.2012.04.018

Raman Scattering from Nonequilibrium LO Phonons with Picosecond Resolution
journal, June 1980


Coherent Phonon Heat Conduction in Superlattices
journal, November 2012


Thermal conductivity and ballistic-phonon transport in the cross-plane direction of superlattices
journal, June 1998


Spectral Phonon Transport Properties of Silicon Based on Molecular Dynamics Simulations and Lattice Dynamics
journal, February 2008

  • Henry, Asegun S.; Chen, Gang
  • Journal of Computational and Theoretical Nanoscience, Vol. 5, Issue 2
  • DOI: 10.1166/jctn.2008.2454

Thermal Conductivity Spectroscopy Technique to Measure Phonon Mean Free Paths
journal, August 2011


Determining Phonon Mean Free Paths from Observations of Quasiballistic Thermal Transport
journal, November 2012


Direct Measurement of Room-Temperature Nondiffusive Thermal Transport Over Micron Distances in a Silicon Membrane
journal, January 2013


Reconstructing phonon mean-free-path contributions to thermal conductivity using nanoscale membranes
journal, June 2015


Spectral mapping of thermal conductivity through nanoscale ballistic transport
journal, June 2015

  • Hu, Yongjie; Zeng, Lingping; Minnich, Austin J.
  • Nature Nanotechnology, Vol. 10, Issue 8
  • DOI: 10.1038/nnano.2015.109

The Electrical and Thermal Conductivities of Monovalent Metals
journal, January 1954

  • Klemens, Pg
  • Australian Journal of Physics, Vol. 7, Issue 1
  • DOI: 10.1071/PH540070

First-Principles Calculations of Electron-Phonon Scattering
journal, January 2014


Thermoelectric transport properties of silicon: Toward an ab initio approach
journal, May 2011


Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties
journal, October 2008

  • Yang, Jiong; Li, Huanming; Wu, Ting
  • Advanced Functional Materials, Vol. 18, Issue 19, p. 2880-2888
  • DOI: 10.1002/adfm.200701369

Large theoretical thermoelectric power factor of suspended single-layer MoS 2
journal, November 2014

  • Babaei, Hasan; Khodadadi, J. M.; Sinha, Sanjiv
  • Applied Physics Letters, Vol. 105, Issue 19
  • DOI: 10.1063/1.4901342

Electronic structure and thermoelectric properties of n - and p -type SnSe from first-principles calculations
journal, May 2015


Ab initio Method for Calculating Electron-Phonon Scattering Times in Semiconductors: Application to GaAs and GaP
journal, December 2007


Ab initio calculation of electron-phonon scattering time in germanium
journal, July 2011


Electron-phonon interaction and scattering in Si and Ge: Implications for phonon engineering
journal, July 2015

  • Tandon, Nandan; Albrecht, J. D.; Ram-Mohan, L. R.
  • Journal of Applied Physics, Vol. 118, Issue 4
  • DOI: 10.1063/1.4927530

Phonon-Assisted Optical Absorption in Silicon from First Principles
journal, April 2012


Ab initio study of hot electrons in GaAs
journal, April 2015

  • Bernardi, Marco; Vigil-Fowler, Derek; Ong, Chin Shen
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 17
  • DOI: 10.1073/pnas.1419446112

Impurity Effects upon Mobility in Silicon
journal, January 1960

  • Logan, R. A.; Peters, A. J.
  • Journal of Applied Physics, Vol. 31, Issue 1
  • DOI: 10.1063/1.1735385

Seebeck Effect in Silicon
journal, May 1955


The Seebeck coefficient and phonon drag in silicon
journal, December 2014

  • Mahan, G. D.; Lindsay, L.; Broido, D. A.
  • Journal of Applied Physics, Vol. 116, Issue 24
  • DOI: 10.1063/1.4904925

Ab initio optimization of phonon drag effect for lower-temperature thermoelectric energy conversion
journal, November 2015

  • Zhou, Jiawei; Liao, Bolin; Qiu, Bo
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 48
  • DOI: 10.1073/pnas.1512328112

Ab initio study of electron-phonon interaction in phosphorene
journal, June 2015


First-principles study of the mobility of SrTiO 3
journal, December 2014


First-principles calculation of carrier-phonon scattering in n -type Si 1 x Ge x alloys
journal, July 2008


Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
journal, May 2009

  • Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo
  • Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051
  • DOI: 10.1021/ja809598r