Ab initio electronic transport model with explicit solution to the linearized Boltzmann transport equation

Faghaninia, Alireza; Ager, Joel W.; Lo, Cynthia S.

doi:10.1103/PhysRevB.91.235123

Title: Ab initio electronic transport model with explicit solution to the linearized Boltzmann transport equation

Authors:: Faghaninia, Alireza; Ager, Joel W.; Lo, Cynthia S.

Publication Date:: Fri Jun 12 00:00:00 EDT 2015

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office

OSTI Identifier:: 1184437

Grant/Contract Number:: DE AC36-08G028308

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 91 Journal Issue: 23; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Faghaninia, Alireza, Ager, Joel W., and Lo, Cynthia S. Ab initio electronic transport model with explicit solution to the linearized Boltzmann transport equation.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.91.235123.

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                    Faghaninia, Alireza, Ager, Joel W., & Lo, Cynthia S. Ab initio electronic transport model with explicit solution to the linearized Boltzmann transport equation.  United States.  https://doi.org/10.1103/PhysRevB.91.235123

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                    Faghaninia, Alireza, Ager, Joel W., and Lo, Cynthia S. Fri .  
"Ab initio electronic transport model with explicit solution to the linearized Boltzmann transport equation".  United States.  https://doi.org/10.1103/PhysRevB.91.235123.

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@article{osti_1184437,

  title        = {Ab initio electronic transport model with explicit solution to the linearized Boltzmann transport equation},

  author       = {Faghaninia, Alireza and Ager, Joel W. and Lo, Cynthia S.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.91.235123},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 23,

  volume       = 91,

  place        = {United States},

  year         = {Fri Jun 12 00:00:00 EDT 2015},

  month        = {Fri Jun 12 00:00:00 EDT 2015}

}

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Title: Ab initio electronic transport model with explicit solution to the linearized Boltzmann transport equation

Citation Formats

Electron cyclotron effective mass in indium nitride journal, February 2010

Generalized Gradient Approximation Made Simple journal, October 1996

Ab initio study of oxygen point defects in GaAs, GaN, and AlN journal, December 1996

Projector augmented-wave method journal, December 1994

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Screened hybrid density functionals applied to solids journal, April 2006

wannier90: A tool for obtaining maximally-localised Wannier functions journal, May 2008

Monte Carlo analysis of semiconductor devices: The DAMOCLES program journal, July 1990

Theory of resonant scattering in semiconductors due to impurity central‐cell potentials journal, October 1982

Effect of charged dislocation scattering on electrical and electrothermal transport in n -type InN journal, August 2011

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Thermoelectric properties of nanostructured Si1−xGex and potential for further improvement journal, December 2010

Calculation of the electron Hall mobility and Hall scattering factor in 6H-SiC journal, September 2009

Phonon polariton of InN observed by infrared synchrotron radiation journal, April 2008

Band Structure and Electron Transport of GaAs journal, December 1960

Band parameters for III–V compound semiconductors and their alloys journal, June 2001

Ab initiomolecular dynamics for liquid metals journal, January 1993

BoltzTraP. A code for calculating band-structure dependent quantities journal, July 2006

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

Origin of the n-type conductivity of InN: The role of positively charged dislocations journal, June 2006

First- and second-order piezoelectricity in III-V semiconductors journal, November 2011

GGA + U study of the electronic energy bands and state density of the wurtzite In 1− x Ga x N journal, December 2013

Rigorous calculation of the Seebeck coefficient and mobility of thermoelectric materials journal, April 2010

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

Improved electronic structure and optical properties of sp-hybridized semiconductors using LDA+U SIC journal, January 2006

Band dispersion relations of zinc-blende and wurtzite InN journal, April 2004

Über die Kristallstrukturen von Cu 3 N, GaN und InN Metallamide und Metallnitride journal, October 1938

Electron mobility in InN and III-N alloys journal, October 2007

Optical properties and electronic structure of InN and In-rich group III-nitride alloys journal, August 2004

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal, February 1997

Electron Mobility in Direct-Gap Polar Semiconductors journal, August 1970

Nitrogen composition dependence of electron effective mass in GaAs 1 − x N x journal, September 2010

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

First-principles study of lattice dynamics and thermodynamic properties of La Cl 3 and La Br 3 journal, August 2007

Influence of the exchange screening parameter on the performance of screened hybrid functionals journal, December 2006

Quantum Theory of Electrical Transport Phenomena journal, November 1957

Hybrid functional calculations of native point defects in InN journal, November 2011

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Identification and design principles of low hole effective mass p-type transparent conducting oxides journal, August 2013

Hall coefficient factor for polar mode scattering in n-type GaAs journal, June 1970

Inhomogeneous Electron Gas journal, November 1964

Band theory and Mott insulators: Hubbard U instead of Stoner I journal, July 1991

Ab initio phonon dispersions of wurtzite AlN, GaN, and InN journal, March 2000

Electron-carrier generation by edge dislocations in InN films: First-principles study journal, May 2009

Electron Transport in GaAs journal, April 1971

Re-assessment of electron mobility and conduction-band deformation potential in indium phosphide journal, December 1984

Effect of dislocations on electrical and electron transport properties of InN thin films. II. Density and mobility of the carriers journal, November 2006

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory journal, April 1997

Influence of strain on the band gap energy of wurtzite InN journal, June 2009

Band structures and optical spectra of InN polymorphs: Influence of quasiparticle and excitonic effects journal, November 2005

Effects of the narrow band gap on the properties of InN journal, November 2002

Electron transport modeling and energy filtering for efficient thermoelectric Mg 2 Si 1 − x Sn x solid solutions journal, February 2014

Acoustic deformation potentials and heterostructure band offsets in semiconductors journal, April 1987

How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis journal, September 2014

LDA + U and tight-binding electronic structure of InN nanowires journal, October 2010

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures journal, October 2008

The impact of commonly used approximations on the computation of the Seebeck coefficient and mobility of polar semiconductors journal, October 2012

Effective Mass of Electrons in n-GaAs journal, January 1965

Effective mass of InN epilayers journal, August 2004

Thermoelectric transport in the coupled valence-band model journal, February 2011

Electron cyclotron effective mass in indium nitride
journal, February 2010

Generalized Gradient Approximation Made Simple
journal, October 1996

Ab initio study of oxygen point defects in GaAs, GaN, and AlN
journal, December 1996

Projector augmented-wave method
journal, December 1994

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Screened hybrid density functionals applied to solids
journal, April 2006

wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008

Monte Carlo analysis of semiconductor devices: The DAMOCLES program
journal, July 1990

Theory of resonant scattering in semiconductors due to impurity central‐cell potentials
journal, October 1982

Effect of charged dislocation scattering on electrical and electrothermal transport in $n$ -type InN
journal, August 2011

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Thermoelectric properties of nanostructured Si1−xGex and potential for further improvement
journal, December 2010

Calculation of the electron Hall mobility and Hall scattering factor in 6H-SiC
journal, September 2009

Phonon polariton of InN observed by infrared synchrotron radiation
journal, April 2008

Band Structure and Electron Transport of GaAs
journal, December 1960

Band parameters for III–V compound semiconductors and their alloys
journal, June 2001

Ab initiomolecular dynamics for liquid metals
journal, January 1993

BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006

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

Origin of the n-type conductivity of InN: The role of positively charged dislocations
journal, June 2006

First- and second-order piezoelectricity in III-V semiconductors
journal, November 2011

GGA + U study of the electronic energy bands and state density of the wurtzite In _{1− x} Ga _x N
journal, December 2013

Rigorous calculation of the Seebeck coefficient and mobility of thermoelectric materials
journal, April 2010

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

Improved electronic structure and optical properties of sp-hybridized semiconductors using LDA+U SIC
journal, January 2006

Band dispersion relations of zinc-blende and wurtzite InN
journal, April 2004

Über die Kristallstrukturen von Cu ₃ N, GaN und InN Metallamide und Metallnitride
journal, October 1938

Electron mobility in InN and III-N alloys
journal, October 2007

Optical properties and electronic structure of InN and In-rich group III-nitride alloys
journal, August 2004

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

Electron Mobility in Direct-Gap Polar Semiconductors
journal, August 1970

Nitrogen composition dependence of electron effective mass in ${GaAs}_{1 - x} N_{x}$
journal, September 2010

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

First-principles study of lattice dynamics and thermodynamic properties of $La {Cl}_{3}$ and $La {Br}_{3}$
journal, August 2007

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

Quantum Theory of Electrical Transport Phenomena
journal, November 1957

Hybrid functional calculations of native point defects in InN
journal, November 2011

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Identification and design principles of low hole effective mass p-type transparent conducting oxides
journal, August 2013

Hall coefficient factor for polar mode scattering in n-type GaAs
journal, June 1970

Inhomogeneous Electron Gas
journal, November 1964

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

Ab initio phonon dispersions of wurtzite AlN, GaN, and InN
journal, March 2000

Electron-carrier generation by edge dislocations in InN films: First-principles study
journal, May 2009

Electron Transport in GaAs
journal, April 1971

Re-assessment of electron mobility and conduction-band deformation potential in indium phosphide
journal, December 1984

Effect of dislocations on electrical and electron transport properties of InN thin films. II. Density and mobility of the carriers
journal, November 2006

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
journal, April 1997

Influence of strain on the band gap energy of wurtzite InN
journal, June 2009

Band structures and optical spectra of InN polymorphs: Influence of quasiparticle and excitonic effects
journal, November 2005

Effects of the narrow band gap on the properties of InN
journal, November 2002

Electron transport modeling and energy filtering for efficient thermoelectric ${Mg}_{2} {Si}_{1 − x} {Sn}_{x}$ solid solutions
journal, February 2014

Acoustic deformation potentials and heterostructure band offsets in semiconductors
journal, April 1987

How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis
journal, September 2014

$LDA + U$ and tight-binding electronic structure of InN nanowires
journal, October 2010

First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
journal, October 2008

The impact of commonly used approximations on the computation of the Seebeck coefficient and mobility of polar semiconductors
journal, October 2012

Effective Mass of Electrons in n-GaAs
journal, January 1965

Effective mass of InN epilayers
journal, August 2004

Thermoelectric transport in the coupled valence-band model
journal, February 2011