Twin superlattice-induced large surface recombination velocity in GaAs nanostructures

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

doi:10.1063/1.4903487

Twin superlattice-induced large surface recombination velocity in GaAs nanostructures

Journal Article · Mon Dec 08 00:00:00 EST 2014 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4903487· OSTI ID:1369913

Sheng, Chunyang ^[1]; ^[1]; 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)

Semiconductor nanowires (NWs) often contain a high density of twin defects that form a twin superlattice, but its effects on electronic properties are largely unknown. In this work, nonadiabatic quantum molecular dynamics simulation shows unique surface electronic states at alternating (111)A and (111)B sidewall surfaces of a twinned [111]-oriented GaAs NW, which act as effective charge-recombination centers. The calculated large surface recombination velocity quantitatively explains recent experimental observations and offers microscopic understanding of the underlying surface-recombination processes.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0001013

OSTI ID:: 1369913

Alternate ID(s):: OSTI ID: 1226592
OSTI ID: 22395456

Journal Information:: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 23 Vol. 105; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (37)

Large nonadiabatic quantum molecular dynamics simulations on parallel computers Shimojo, Fuyuki; Ohmura, Satoshi; Mou, Weiwei Computer Physics Communications, Vol. 184, Issue 1 https://doi.org/10.1016/j.cpc.2012.08.001	journal	January 2013
Coherent Twinning Phenomena: Towards Twinning Superlattices in III−V Semiconducting Nanowires Xiong, Qihua; Wang, J.; Eklund, P. C. Nano Letters, Vol. 6, Issue 12 https://doi.org/10.1021/nl0616983	journal	December 2006
Twin-Free GaAs Nanosheets by Selective Area Growth: Implications for Defect-Free Nanostructures Chi, Chun-Yung; Chang, Chia-Chi; Hu, Shu Nano Letters, Vol. 13, Issue 6 https://doi.org/10.1021/nl400561j	journal	May 2013
Self-Replicating Twins in Nanowires Yuan, Zaoshi; Nakano, Aiichiro Nano Letters, Vol. 13, Issue 10 https://doi.org/10.1021/nl402881v	journal	September 2013
GaAs Nanowire Array Solar Cells with Axial p–i–n Junctions Yao, Maoqing; Huang, Ningfeng; Cong, Sen Nano Letters, Vol. 14, Issue 6 https://doi.org/10.1021/nl500704r	journal	May 2014
Hydrogen-on-Demand Using Metallic Alloy Nanoparticles in Water Shimamura, Kohei; Shimojo, Fuyuki; Kalia, Rajiv K. Nano Letters, Vol. 14, Issue 7 https://doi.org/10.1021/nl501612v	journal	June 2014
GaAs Core−Shell Nanowires for Photovoltaic Applications Czaban, Josef A.; Thompson, David A.; LaPierre, Ray R. Nano Letters, Vol. 9, Issue 1 https://doi.org/10.1021/nl802700u	journal	January 2009
Twinning superlattices in indium phosphide nanowires Algra, Rienk E.; Verheijen, Marcel A.; Borgström, Magnus T. Nature, Vol. 456, Issue 7220 https://doi.org/10.1038/nature07570	journal	November 2008
GaAs nanopillar-array solar cells employing in situ surface passivation Mariani, Giacomo; Scofield, Adam C.; Hung, Chung-Hong Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2509	journal	February 2013
Controlled polytypic and twin-plane superlattices in iii–v nanowires Caroff, P.; Dick, K. A.; Johansson, J. Nature Nanotechnology, Vol. 4, Issue 1 https://doi.org/10.1038/nnano.2008.359	journal	November 2008
Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions Jasper, Ahren W.; Stechmann, Samuel N.; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 116, Issue 13 https://doi.org/10.1063/1.1453404	journal	April 2002
Nonadiabatic couplings from time-dependent density functional theory: Formulation in the Casida formalism and practical scheme within modified linear response Hu, Chunping; Hirai, Hirotoshi; Sugino, Osamu The Journal of Chemical Physics, Vol. 127, Issue 6 https://doi.org/10.1063/1.2755665	journal	August 2007
Mixed quantum-classical equilibrium: Surface hopping Schmidt, J. R.; Parandekar, Priya V.; Tully, John C. The Journal of Chemical Physics, Vol. 129, Issue 4 https://doi.org/10.1063/1.2955564	journal	July 2008
Molecular dynamics with electronic transitions Tully, John C. The Journal of Chemical Physics, Vol. 93, Issue 2 https://doi.org/10.1063/1.459170	journal	July 1990
Molecular control of photoexcited charge transfer and recombination at a quaterthiophene/zinc oxide interface Mou, Weiwei; Ohmura, Satoshi; Shimojo, Fuyuki Applied Physics Letters, Vol. 100, Issue 20 https://doi.org/10.1063/1.4719206	journal	May 2012
Mean field approximation for the stochastic Schrödinger equation Prezhdo, Oleg V. The Journal of Chemical Physics, Vol. 111, Issue 18 https://doi.org/10.1063/1.480178	journal	November 1999
Effects of twins on the electronic properties of GaAs Shimamura, Kohei; Yuan, Zaoshi; Shimojo, Fuyuki Applied Physics Letters, Vol. 103, Issue 2 https://doi.org/10.1063/1.4811746	journal	July 2013
Critical size for the generation of misfit dislocations and their effects on electronic properties in GaAs nanosheets on Si substrate Yuan, Zaoshi; Shimamura, Kohei; Shimojo, Fuyuki Journal of Applied Physics, Vol. 114, Issue 7 https://doi.org/10.1063/1.4818957	journal	August 2013
A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations Shimojo, Fuyuki; Hattori, Shinnosuke; Kalia, Rajiv K. The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4869342	journal	May 2014
Momentum-space formalism for the total energy of solids Ihm, J.; Zunger, A.; Cohen, M. L. Journal of Physics C: Solid State Physics, Vol. 12, Issue 21 https://doi.org/10.1088/0022-3719/12/21/009	journal	November 1979
Electronic properties of GaAs, InAs and InP nanowires studied by terahertz spectroscopy Joyce, Hannah J.; Docherty, Callum J.; Gao, Qiang Nanotechnology, Vol. 24, Issue 21 https://doi.org/10.1088/0957-4484/24/21/214006	journal	April 2013
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Nonlinear ionic pseudopotentials in spin-density-functional calculations Louie, Steven G.; Froyen, Sverre; Cohen, Marvin L. Physical Review B, Vol. 26, Issue 4 https://doi.org/10.1103/PhysRevB.26.1738	journal	August 1982
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
GaAs equilibrium crystal shape from first principles Moll, N.; Kley, A.; Pehlke, E. Physical Review B, Vol. 54, Issue 12 https://doi.org/10.1103/PhysRevB.54.8844	journal	September 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
First-principles simulations of exciton diffusion in organic semiconductors Zhang, Xu; Li, Zi; Lu, Gang Physical Review B, Vol. 84, Issue 23 https://doi.org/10.1103/PhysRevB.84.235208	journal	December 2011
Electronic processes in fast thermite chemical reactions: A first-principles molecular dynamics study Shimojo, Fuyuki; Nakano, Aiichiro; Kalia, Rajiv K. Physical Review E, Vol. 77, Issue 6 https://doi.org/10.1103/PhysRevE.77.066103	journal	June 2008
Molecular Dynamics Simulations of Rapid Hydrogen Production from Water Using Aluminum Clusters as Catalyzers Shimojo, Fuyuki; Ohmura, Satoshi; Kalia, Rajiv K. Physical Review Letters, Vol. 104, Issue 12 https://doi.org/10.1103/PhysRevLett.104.126102	journal	March 2010
Bonding and Structure of Ceramic-Ceramic Interfaces Shimamura, Kohei; Shimojo, Fuyuki; Kalia, Rajiv K. Physical Review Letters, Vol. 111, Issue 6 https://doi.org/10.1103/PhysRevLett.111.066103	journal	August 2013
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics Craig, Colleen F.; Duncan, Walter R.; Prezhdo, Oleg V. Physical Review Letters, Vol. 95, Issue 16 https://doi.org/10.1103/PhysRevLett.95.163001	journal	October 2005
New Linear-Parabolic Rate Equation for Thermal Oxidation of Silicon Watanabe, Takanobu; Tatsumura, Kosuke; Ohdomari, Iwao Physical Review Letters, Vol. 96, Issue 19 https://doi.org/10.1103/PhysRevLett.96.196102	journal	May 2006
Trajectory Surface Hopping within Linear Response Time-Dependent Density-Functional Theory Tapavicza, Enrico; Tavernelli, Ivano; Rothlisberger, Ursula Physical Review Letters, Vol. 98, Issue 2 https://doi.org/10.1103/PhysRevLett.98.023001	journal	January 2007
InP Nanowire Array Solar Cells Achieving 13.8% Efficiency by Exceeding the Ray Optics Limit Wallentin, J.; Anttu, N.; Asoli, D. Science, Vol. 339, Issue 6123 https://doi.org/10.1126/science.1230969	journal	January 2013
Time-Dependent Density Functional Response Theory for Molecules Casida, Mark E. Recent Advances in Density Functional Methods https://doi.org/10.1142/9789812830586_0005	book	November 1995
Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells Hirose, Sho; Yamashita, Itaru; Nagumo, Ryo Japanese Journal of Applied Physics, Vol. 50, Issue 4S https://doi.org/10.7567/JJAP.50.04DP05	journal	April 2011

Similar Records

Twin superlattice-induced large surface recombination velocity in GaAs nanostructures

Journal Article · Sun Dec 07 23:00:00 EST 2014 · Applied Physics Letters · OSTI ID:22395456

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

Journal Article · Tue Feb 03 19:00:00 EST 2015 · Journal of Applied Physics · OSTI ID:1369876

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

Journal Article · Fri Feb 06 23:00:00 EST 2015 · Journal of Applied Physics · OSTI ID:22413054

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
77 NANOSCIENCE AND NANOTECHNOLOGY

Twin superlattice-induced large surface recombination velocity in GaAs nanostructures

Citation Formats

References (37)

Similar Records

Related Subjects