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

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

Journal Article · Wed Feb 04 00:00:00 EST 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4907534· OSTI ID:1369876

^[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)

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.

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:: 1369876

Alternate ID(s):: OSTI ID: 1228519
OSTI ID: 22413054

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 5 Vol. 117; ISSN JAPIAU; ISSN 0021-8979

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

Country of Publication:: United States

Language:: English

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