skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Copper interstitial recombination centers in Cu 3 N

Abstract

We present a comprehensive study of the earth-abundant semiconductor Cu 3N 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 V Cu have shallow defect levels while copper interstitials Cu i behave as deep potential wells in the conduction band which mediate Shockley-Read-Hall recombination. The existence of Cu i defects has been experimentally verified using photothermal deflection spectroscopy. A Cu 3N/ZnS heterojunction diode with good current-voltage rectification behavior has been demonstrated experimentally, but no photocurrent is generated under illumination. Finally, the absence of photocurrent can be explained by a large concentration of Cu i recombination centers capturing electrons in p-type Cu 3N.

Authors:
 [1];  [2];  [3];  [4];  [5];  [1];  [1];  [3];  [5]
  1. Stanford Univ., CA (United States). Dept. of Electrical Engineering
  2. Stanford Univ., CA (United States). Dept. of Applied Physics
  3. Stanford Univ., CA (United States). Dept. of Chemical Engineering
  4. Stanford Univ., CA (United States). Dept. of Chemistry
  5. Stanford Univ., CA (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Stanford Univ., CA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE); National Science Foundation (NSF)
OSTI Identifier:
1440303
Alternate Identifier(s):
OSTI ID: 1440281
Grant/Contract Number:  
EE0004946; AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 97; Journal Issue: 24; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 14 SOLAR ENERGY

Citation Formats

Yee, Ye Sheng, Inoue, Hisashi, Hultqvist, Adam, Hanifi, David, Salleo, Alberto, Magyari-Kope, Blanka, Nishi, Yoshio, Bent, Stacey F., and Clemens, Bruce M.. Copper interstitial recombination centers in Cu3N. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.245201.
Yee, Ye Sheng, Inoue, Hisashi, Hultqvist, Adam, Hanifi, David, Salleo, Alberto, Magyari-Kope, Blanka, Nishi, Yoshio, Bent, Stacey F., & Clemens, Bruce M.. Copper interstitial recombination centers in Cu3N. United States. doi:10.1103/PhysRevB.97.245201.
Yee, Ye Sheng, Inoue, Hisashi, Hultqvist, Adam, Hanifi, David, Salleo, Alberto, Magyari-Kope, Blanka, Nishi, Yoshio, Bent, Stacey F., and Clemens, Bruce M.. Mon . "Copper interstitial recombination centers in Cu3N". United States. doi:10.1103/PhysRevB.97.245201.
@article{osti_1440303,
title = {Copper interstitial recombination centers in Cu3N},
author = {Yee, Ye Sheng and Inoue, Hisashi and Hultqvist, Adam and Hanifi, David and Salleo, Alberto and Magyari-Kope, Blanka and Nishi, Yoshio and Bent, Stacey F. and Clemens, Bruce M.},
abstractNote = {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. Finally, the absence of photocurrent can be explained by a large concentration of Cui recombination centers capturing electrons in p-type Cu3N.},
doi = {10.1103/PhysRevB.97.245201},
journal = {Physical Review B},
number = 24,
volume = 97,
place = {United States},
year = {Mon Jun 04 00:00:00 EDT 2018},
month = {Mon Jun 04 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on June 4, 2019
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008