Copper interstitial recombination centers in Cu3 N

Ye Sheng Yee, Hisashi Inoue, Adam Hultqvist, David Hanifi, Alberto Salleo, Blanka Magyari-Köpe, Yoshio Nishi, Stacey F. Bent, Bruce M. Clemens

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


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.

Original languageEnglish
Article number245201
JournalPhysical Review B
Issue number24
Publication statusPublished - 2018 Jun 4
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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