@article{051ad9e03f554f8a9da4e65c1cdfe79a,
title = "Copper interstitial recombination centers in Cu3 N",
abstract = "We present a comprehensive study of the earth-abundant semiconductor Cu3N as a potential solar energy conversion material, using density functional theory and experimental methods. Density functional theory indicates that among the dominant intrinsic point defects, copper vacancies VCu have shallow defect levels while copper interstitials Cui behave as deep potential wells in the conduction band, which mediate Shockley-Read-Hall recombination. The existence of Cui defects has been experimentally verified using photothermal deflection spectroscopy. A Cu3N/ZnS heterojunction diode with good current-voltage rectification behavior has been demonstrated experimentally, but no photocurrent is generated under illumination. The absence of photocurrent can be explained by a large concentration of Cui recombination centers capturing electrons in p-type Cu3N.",
author = "Yee, {Ye Sheng} and Hisashi Inoue and Adam Hultqvist and David Hanifi and Alberto Salleo and Blanka Magyari-K{\"o}pe and Yoshio Nishi and Bent, {Stacey F.} and Clemens, {Bruce M.}",
note = "Funding Information: We are grateful for computing resources from the National Energy Research Scientific Computing Center (NERSC), DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. In addition, we are thankful for computing resources from the NSF-funded NNIN Computing Facility at Stanford University. Visualization of the charge density difference plots was performed with vesta [45] . The experimental section of this work was supported by the Department of Energy through the Bay Area Photovoltaic Consortium under Award No. DE-EE0004946. Part of this work was performed at the Stanford Nano Shared Facilities (SNSF), supported by the National Science Foundation under Award No. ECCS-1542152. Y.S.Y. thanks the Energy Innovation Programme Office Singapore (EIPO) and the National Research Foundation (NRF) Singapore for funding received through his Ph.D. scholarship. The Marcus and Amalia Wallenberg foundation is acknowledged for funding A.H. through the Stig Hagstr{\"o}m stipend. Publisher Copyright: {\textcopyright} 2018 American Physical Society.",
year = "2018",
month = jun,
day = "4",
doi = "10.1103/PhysRevB.97.245201",
language = "English",
volume = "97",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "24",
}