Spin and band-gap engineering in copper-doped BN sheet
Journal Article
·
· Chemical Physics Letters, 491(4-6):203-207
We perform first-principles calculations on single- or dimer-Cu absorbed BN sheet. It was found that the band gap of BN sheet was reduced due to the emergence of certain impurity states arisen from Cu atom. The value of band gap depends on the adsorption configuration. Unpaired electron in absorbed single-Cu atom is polarized causing a magnetic moment of 1.0 μB, while no magnetic moment has been detected after dimer-Cu adsorption. Comparing the analogous carbon nanostructures, Cu-absorbed BN sheet is more resistant to oxidation and thereby is more experimentally accessible.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 982307
- Report Number(s):
- PNNL-SA-72758; 8208; KC0201020
- Journal Information:
- Chemical Physics Letters, 491(4-6):203-207, Journal Name: Chemical Physics Letters, 491(4-6):203-207 Journal Issue: 4-6 Vol. 491; ISSN CHPLBC; ISSN 0009-2614
- Country of Publication:
- United States
- Language:
- English
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