Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Simple correction to bandgap problems in IV and III–V semiconductors: an improved, local first-principles density functional theory

Journal Article · · Journal of Physics. Condensed Matter
 [1];  [2];  [3];  [4];  [5];  [2];  [6]
  1. Univ. of Calcutta, Kolkata (India); Lady Brabourne College, Kolkata (India)
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  3. Lady Brabourne College, Kolkata (India)
  4. Univ. of Calcutta, Kolkata (India)
  5. Indian Inst. of Technology, Kanpur (India)
  6. Lady Brabourne College, Kolkata (India); S. N. Bose National Centre for Basic Sciences, Kolkata (India)
+ Show Author Affiliations
We report results from a fast, efficient, and first-principles full-potential Nth-order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen–Baerends correction to local density exchange-correlation potential. We show that more complete and compact basis set is critical in improving the electronic and structural properties. Here, we exemplify the self-consistent FP-NMTO calculations on group IV and III–V semiconductors. Notably, predicted bandgaps, lattice constants, and bulk moduli are in good agreement with experiments (e.g. we find for Ge 0.86 eV, 5.57 Å, 75 GPa versus measured 0.74 eV, 5.66 Å, 77.2 GPa). Here, we also showcase its application to the electronic properties of 2-dimensional h-BN and h-SiC, again finding good agreement with experiments.
Research Organization:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-07CH11358
OSTI ID:
1564089
Alternate ID(s):
OSTI ID: 23006696
Report Number(s):
IS-J--9981
Journal Information:
Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 49 Vol. 31; ISSN 0953-8984
Publisher:
IOP PublishingCopyright Statement
Country of Publication:
United States
Language:
English

References (107)

Deep Ultraviolet Light-Emitting Hexagonal Boron Nitride Synthesized at Atmospheric Pressure. journal November 2007
Quantum-Mechanical interpretation of the local many-body potential of density-functional theory journal March 1990
Tunneling spectroscopy of the Si(111)2 × 1 surface journal March 1987
Tunneling spectroscopy of the Si(111)2 × 1 surface journal March 1987
Derivation and application of an accurate Kohn-Sham potential with integer discontinuity journal May 1990
Relationship of Kohn–Sham eigenvalues to excitation energies journal May 1998
Bandgap energy of graphite-like hexagonal boron nitride journal July 2001
The electronic band structure of ZnSe(100) journal May 2000
Ab-initio calculation of electronic and optical properties of nitrogen and boron doped graphene nanosheet journal July 2014
Spin–orbit and modified Becke–Johnson potential effects on the electronic properties of bulk Ge: A density functional theory study journal March 2012
Libxc: A library of exchange and correlation functionals for density functional theory journal October 2012
Light-Emitting Two-Dimensional Ultrathin Silicon Carbide journal February 2012
Synthesis of Monolayer Hexagonal Boron Nitride on Cu Foil Using Chemical Vapor Deposition journal December 2011
The structure of suspended graphene sheets journal March 2007
The rise of graphene journal March 2007
Free-standing graphene at atomic resolution journal September 2008
Boron nitride substrates for high-quality graphene electronics journal August 2010
In-plane heterostructures of graphene and hexagonal boron nitride with controlled domain sizes journal January 2013
Scalable synthesis of hierarchically structured carbon nanotube–graphene fibres for capacitive energy storage journal May 2014
An Information Theory-Inspired Strategy for Design of Re-programmable Encrypted Graphene-based Coding Metasurfaces at Terahertz Frequencies journal April 2018
Tunable bandgap opening in the proposed structure of silicon-doped graphene journal January 2011
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional journal July 2004
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional journal November 2005
A simple effective potential for exchange journal June 2006
Deviations from piecewise linearity in the solid-state limit with approximate density functionals journal January 2015
Perspective: Kohn-Sham density functional theory descending a staircase journal October 2016
Two-dimensional atomic crystals journal July 2005
Understanding band gaps of solids in generalized Kohn–Sham theory journal March 2017
The Compressibility of Media under Extreme Pressures journal September 1944
A theoretical review on electronic, magnetic and optical properties of silicene journal October 2016
A plane-wave pseudopotential study on III V zinc-blende and wurtzite semiconductors under pressure journal October 2002
Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional journal March 2012
A Simplification of the Hartree-Fock Method journal February 1951
Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms journal October 1985
Density-functional exchange-energy approximation with correct asymptotic behavior journal September 1988
Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory journal January 1992
Exchange-correlation potential with correct asymptotic behavior journal April 1994
Differential virial theorem for the fractional electron number: Derivative discontinuity of the Kohn-Sham exchange-correlation potential journal June 1998
Density-functional-theory calculations of the total energies, ionization potentials, and optical response properties with the van Leeuwen–Baerends potential journal November 1999
Linear methods in band theory journal October 1975
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues journal March 1985
Inverse-photoemission study of unoccupied electronic states in Ge and Si: Bulk energy bands journal February 1986
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation journal June 1986
Minimal basis sets in the linear muffin-tin orbital method: Application to the diamond-structure crystals C, Si, and Ge journal August 1986
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal October 1986
Self-energy operators and exchange-correlation potentials in semiconductors journal June 1988
Quasiparticle band structure of thirteen semiconductors and insulators journal June 1991
Quasiparticle band-structure calculations for C, Si, Ge, GaAs, and SiC using Gaussian-orbital basis sets journal December 1993
Electronic structure of clean and hydrogen-chemisorbed Ge(001) surfaces studied by photoelectron spectroscopy journal June 1994
Generalized Kohn-Sham schemes and the band-gap problem journal February 1996
Exact exchange Kohn-Sham formalism applied to semiconductors journal April 1999
Band-structure calculations for semiconductors within generalized-density-functional theory journal February 1999
Muffin-tin orbitals of arbitrary order journal December 2000
Localized light orbitals: Basis states for three-dimensional photonic crystal microscale circuits journal November 2006
Adequacy of approximations in GW theory journal December 2006
Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional journal April 2008
Low-temperature scanning tunneling microscopy and spectroscopy of spatial oscillations in the density of states near domain boundaries at the Ge ( 111 ) 2 × 1 surface journal January 2010
Excitonic effects in the optical properties of a SiC sheet and nanotubes journal August 2011
Structural properties and relative stability of (meta)stable ordered, partially ordered, and disordered Al-Li alloy phases journal April 2012
Improving the modified Becke-Johnson exchange potential journal April 2012
Multiplet ligand-field theory using Wannier orbitals journal April 2012
Performance of the modified Becke-Johnson potential for semiconductors journal November 2012
Accurate determination of band gaps within density functional formalism journal June 2013
Electronic structure of III-V zinc-blende semiconductors from first principles journal June 2013
Photoemission spectroscopy using synchrotron radiation. I. Overviews of valence-band structure for Ge, GaAs, GaP, InSb, ZnSe, CdTe, and Agl journal April 1974
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory journal August 2015
Better band gaps with asymptotically corrected local exchange potentials journal February 2016
Band gaps, ionization potentials, and electron affinities of periodic electron systems via the adiabatic-connection fluctuation-dissipation theorem journal August 2016
Interpolation across a muffin-tin interstitial using localized linear combinations of spherical waves journal August 2016
Band-gap tuning and optical response of two-dimensional Si x C 1 − x : A first-principles real-space study of disordered two-dimensional materials journal August 2017
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction journal April 2008
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential journal June 2009
Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory journal July 2013
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy journal December 1982
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities journal November 1983
Density-Functional Theory of the Energy Gap journal November 1983
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators journal September 1985
Energy Dependence of the Single-Particle Self-Energy Correction for Ge and Si journal March 1986
Electronic Structure of the Si(111)2 × 1 Surface by Scanning-Tunneling Microscopy journal November 1986
Quasiparticle energies in semiconductors: Self-energy correction to the local-density approximation journal May 1989
Quantum-Mechanical Interpretation of the Exchange-Correlation Potential of Kohn-Sham Density-Functional Theory journal January 1989
Core polarization in semiconductors: Effects on quasiparticle energies journal November 1992
Generalized Gradient Approximation Made Simple journal October 1996
Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency journal August 2002
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids journal September 2003
Exact Time-Dependent Exchange-Correlation Potentials for Strong-Field Electron Dynamics journal April 2005
Derivative Discontinuities in Time-Dependent Density-Functional Theory journal November 2005
Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement journal February 2018
Orbital-dependent density functionals: Theory and applications journal January 2008
The electronic properties of graphene journal January 2009
The crystal structures of new forms of silicon and germanium journal June 1964
Deep Ultraviolet Light-Emitting Hexagonal Boron Nitride Synthesized at Atmospheric Pressure journal August 2007
Density functional theory is straying from the path toward the exact functional journal January 2017
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis journal August 1980
The rise of graphene book August 2009
The electronic properties of graphene text January 2007
Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Functional text January 2011
Multiplet ligand-field theory using Wannier orbitals text January 2011
Structural Properties and Relative Stability of (Meta)Stable Ordered, Partially-ordered and Disordered Al-Li Alloy Phases text January 2012
Solid-state optical absorption from optimally-tuned time-dependent range-separated hybrid density functional theory text January 2015
Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement text January 2017
Muffin Tin Orbitals of Arbitrary Order text January 2000
Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids text January 2003
Two Dimensional Atomic Crystals text January 2005
Adequacy of Approximations in GW Theory text January 2005
The structure of suspended graphene sheets text January 2007

Similar Records

Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs
Journal Article · Sat May 02 20:00:00 EDT 2020 · Carbon · OSTI ID:1617025
Probing the bandgap and effects of t-BN domains in h-BN neutron detectors
Journal Article · Wed Sep 21 20:00:00 EDT 2022 · Applied Physics Express · OSTI ID:2422348
Theoretical atomic volumes of the light actinides
Journal Article · Mon Feb 14 23:00:00 EST 2000 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:20215503

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
DFT
band-gap
electronic structure
semiconductor