Article: Theoretical Study of the Impact of Vacancies and Disorder on the Electronic Properties of Cu₂–ₓSe
Journal of physical chemistry. 2021 May 27, v. 125, no. 22
2021
Abstract: Copper selenide (Cu₂–ₓSe) is a promising material for plasmonic nanoparticle applications. Cu₂–ₓSe becomes plasmonically active in the oxidized state (x > 0), where free carrier density increases with increasing oxidation. It also has considerable cation ...
| Abstract | Copper selenide (Cu₂–ₓSe) is a promising material for plasmonic nanoparticle applications. Cu₂–ₓSe becomes plasmonically active in the oxidized state (x > 0), where free carrier density increases with increasing oxidation. It also has considerable cation (Cu) disorder. To date, there has not been a theoretical study of the impact of the degree of oxidation and cation disorder on the electronic and optical properties of Cu₂–ₓSe. We used density functional theory (DFT) to investigate the effects of the concentration of Cu vacancies and disorder on the properties of Cu₂–ₓSe. We used both generalized gradient approximation (GGA) and hybrid-GGA functionals to compute the structural, electronic, and optical properties of the cubic phase of Cu₂–ₓSe for x = 0, 0.25, 0.5, and 0.75. We performed ab initio molecular dynamics simulations at 300 K to simulate disorder, taking snapshots sampled from simulations of periodic supercells with different levels and arrangements of defects. The HSE06+U hybrid-GGA functional was used to calculate the electronic properties, including the optical band gaps, for a total of 400 different configurations. We found that the average optical band gap increases with increasing oxidation. We also found that only the stoichiometric, x = 0, materials are semiconductors, and the electronic band gap generally increases, increasing disorder. |
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| Keywords | cations ; density functional theory ; molecular dynamics ; oxidation ; selenides ; stoichiometry |
| Language | English |
| Dates of publication | 2021-0527 |
| Size | p. 12324-12332. |
| Publishing place | American Chemical Society |
| Document type | Article |
| Note | NAL-AP-2-clean |
| ISSN | 1932-7455 |
| DOI | 10.1021/acs.jpcc.1c02147 |
| Database | NAL-Catalogue (AGRICOLA) |
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