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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:
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. https://www.osti.gov/servlets/purl/1440303.
@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 = {2018},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

FIG. 1 FIG. 1: (a) Primitive 4-atom unit cell for cubic Cu3N. The crystal structure basis consists of one nitrogen atom at fractional coordinates (0, 0, 0) and three copper atoms at fractional coordinates ( $\frac{1}{2}$ , 0, 0), (0, $\frac{1}{2}$ , 0) and (0, 0, $\frac{1}{2}$). (b) First Brillouin zone ofmore » Cu3N, with the high-symmetry points $\Gamma$ (0, 0, 0), M ( $\frac{π}{a}$ , $\frac{π}{a}$ , 0), R ( $\frac{π}{a}$ , $\frac{π}{a}$ , $\frac{π}{a}$ ), and X ( $\frac{π}{a}$ , 0, 0) labeled and joined by red lines.« less

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.