Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures

Brown, Evan; Sheng, Chunyang; Shimamura, Kohei; Shimojo, Fuyuki; Nakano, Aiichiro

doi:10.1063/1.4907534

Title: Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures

Abstract

Power conversion efficiency of gallium arsenide (GaAs) nanowire (NW) solar cells is severely limited by enhanced charge recombination (CR) at sidewall surfaces, but its atomistic mechanisms are not well understood. In addition, GaAs NWs usually contain a high density of twin defects that form a twin superlattice, but its effects on CR dynamics are largely unknown. In this work, quantum molecular dynamics (QMD) simulations reveal the existence of an intrinsic type-II heterostructure at the (110) GaAs surface. Nonadiabatic quantum molecular dynamics (NAQMD) simulations show that the resulting staggered band alignment causes a photoexcited electron in the bulk to rapidly transfer to the surface. We have discovered orders-of-magnitude enhancement of the CR rate at the surface compared with the bulk value. Moreover, QMD and NAQMD simulations show unique surface electronic states at alternating (111)A and (111)B sidewall surfaces of a twinned [111]-oriented GaAs NW, which act as effective CR centers. The calculated large surface recombination velocity quantitatively explains recent experimental observations and provides microscopic understanding of the underlying CR processes.

Authors:

^[1]; Sheng, Chunyang ^[1]; Shimamura, Kohei ^[2]; Shimojo, Fuyuki ^[2]; Nakano, Aiichiro ^[1]

Univ. of Southern California, Los Angeles, CA (United States)
Univ. of Southern California, Los Angeles, CA (United States); Kumamoto Univ. (Japan)

Publication Date:: Wed Feb 04 00:00:00 EST 2015

Research Org.:: Univ. of Southern California, Los Angeles, CA (United States). Energy Frontier Research Center (EFRC) Center for Energy Nanoscience (CEN)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1369876

Alternate Identifier(s):: OSTI ID: 1228519

Grant/Contract Number:: SC0001013

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 117; Journal Issue: 5; Related Information: CEN partners with University of Southern California (lead); University of Illinois, Urbana-Champaign; University of Michigan; University of Virginia; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 36 MATERIALS SCIENCE

Citation Formats


                    Brown, Evan, Sheng, Chunyang, Shimamura, Kohei, Shimojo, Fuyuki, and Nakano, Aiichiro. Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures.  United States: N. p., 2015. 
        Web.  doi:10.1063/1.4907534.

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                    Brown, Evan, Sheng, Chunyang, Shimamura, Kohei, Shimojo, Fuyuki, & Nakano, Aiichiro. Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures.  United States.  https://doi.org/10.1063/1.4907534

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                    Brown, Evan, Sheng, Chunyang, Shimamura, Kohei, Shimojo, Fuyuki, and Nakano, Aiichiro. 2015.  
        "Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures".  United States.  https://doi.org/10.1063/1.4907534.  https://www.osti.gov/servlets/purl/1369876.

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@article{osti_1369876,

  title        = {Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures},

  author       = {Brown, Evan and Sheng, Chunyang and Shimamura, Kohei and Shimojo, Fuyuki and Nakano, Aiichiro},

  abstractNote = {Power conversion efficiency of gallium arsenide (GaAs) nanowire (NW) solar cells is severely limited by enhanced charge recombination (CR) at sidewall surfaces, but its atomistic mechanisms are not well understood. In addition, GaAs NWs usually contain a high density of twin defects that form a twin superlattice, but its effects on CR dynamics are largely unknown. In this work, quantum molecular dynamics (QMD) simulations reveal the existence of an intrinsic type-II heterostructure at the (110) GaAs surface. Nonadiabatic quantum molecular dynamics (NAQMD) simulations show that the resulting staggered band alignment causes a photoexcited electron in the bulk to rapidly transfer to the surface. We have discovered orders-of-magnitude enhancement of the CR rate at the surface compared with the bulk value. Moreover, QMD and NAQMD simulations show unique surface electronic states at alternating (111)A and (111)B sidewall surfaces of a twinned [111]-oriented GaAs NW, which act as effective CR centers. The calculated large surface recombination velocity quantitatively explains recent experimental observations and provides microscopic understanding of the underlying CR processes.},

  doi          = {10.1063/1.4907534},

  url          = {https://www.osti.gov/biblio/1369876},
  journal      = {Journal of Applied Physics},

  issn         = {0021-8979},

  number       = 5,

  volume       = 117,

  place        = {United States},

  year         = {Wed Feb 04 00:00:00 EST 2015},

  month        = {Wed Feb 04 00:00:00 EST 2015}

}

Copy to clipboard

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Works referencing / citing this record:

Understanding Detrimental and Beneficial Grain Boundary Effects in Halide Perovskites
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Similar Records

Title: Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Projector augmented-wave method journal, December 1994

GaAs nanopillar-array solar cells employing in situ surface passivation journal, February 2013

Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics journal, October 2005

Twinning superlattices in indium phosphide nanowires journal, November 2008

Coherent Twinning Phenomena: Towards Twinning Superlattices in III−V Semiconducting Nanowires journal, December 2006

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

Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells journal, April 2011

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Decoherence-induced surface hopping journal, December 2012

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Mean field approximation for the stochastic Schrödinger equation journal, November 1999

Enhanced charge transfer by phenyl groups at a rubrene/C 60 interface journal, May 2012

Nonlinear ionic pseudopotentials in spin-density-functional calculations journal, August 1982

Molecular Dynamics Simulations of Rapid Hydrogen Production from Water Using Aluminum Clusters as Catalyzers journal, March 2010

Controlled polytypic and twin-plane superlattices in iii–v nanowires journal, November 2008

New Linear-Parabolic Rate Equation for Thermal Oxidation of Silicon journal, May 2006

First-principles simulations of exciton diffusion in organic semiconductors journal, December 2011

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Twin-Free GaAs Nanosheets by Selective Area Growth: Implications for Defect-Free Nanostructures journal, May 2013

Unified Approach for Molecular Dynamics and Density-Functional Theory journal, November 1985

Nanoscopic mechanisms of singlet fission in amorphous molecular solid journal, April 2013

A core/shell mechanism for stacking-fault generation in GaAs nanowires journal, April 2012

Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions journal, April 2002

Effects of twins on the electronic properties of GaAs journal, July 2013

Random stacking sequences in III-V nanowires are correlated journal, June 2014

Electronic processes in fast thermite chemical reactions: A first-principles molecular dynamics study journal, June 2008

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

Mixed quantum-classical equilibrium: Surface hopping journal, July 2008

Critical size for the generation of misfit dislocations and their effects on electronic properties in GaAs nanosheets on Si substrate journal, August 2013

Bonding and Structure of Ceramic-Ceramic Interfaces journal, August 2013

GaAs Nanowire Array Solar Cells with Axial p–i–n Junctions journal, May 2014

Quasiparticle intepretation of photoemission spectra and optical properties of GaAs(110) journal, November 1989

Trajectory Surface Hopping within Linear Response Time-Dependent Density-Functional Theory journal, January 2007

GaAs Core−Shell Nanowires for Photovoltaic Applications journal, January 2009

A III–V nanowire channel on silicon for high-performance vertical transistors journal, August 2012

Molecular control of photoexcited charge transfer and recombination at a quaterthiophene/zinc oxide interface journal, May 2012

Large nonadiabatic quantum molecular dynamics simulations on parallel computers journal, January 2013

Nonadiabatic couplings from time-dependent density functional theory: Formulation in the Casida formalism and practical scheme within modified linear response journal, August 2007

Inhomogeneous Electron Gas journal, November 1964

Electronic properties of GaAs, InAs and InP nanowires studied by terahertz spectroscopy journal, April 2013

Self-Replicating Twins in Nanowires journal, September 2013

Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients journal, October 1992

Interfacial design for reducing charge recombination in photovoltaics journal, March 2013

Molecular dynamics with electronic transitions journal, July 1990

Core/shell structural transformation and brittle-to-ductile transition in nanowires journal, April 2012

Tailoring the Vapor–Liquid–Solid Growth toward the Self-Assembly of GaAs Nanowire Junctions journal, November 2011

InP Nanowire Array Solar Cells Achieving 13.8% Efficiency by Exceeding the Ray Optics Limit journal, January 2013

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations journal, May 2014

GaAs equilibrium crystal shape from first principles journal, September 1996

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