Modulating Blue Phosphorene by Synergetic Codoping: Indirect to Direct Gap Transition and Strong Bandgap Bowing
Abstract
The structural and electronic properties of synergistically modified blue phosphorene (BP) is investigated. The inversion and threefold rotational symmetries of BP are broken. The codoping of group IV and VI impurities can turn monolayer BP into direct bandgap semiconductors. The underlying physical mechanism is that group IV and VI impurities tailor the valence band maximum and conduction band minimum, respectively, and move them to Γ. All the bandgaps of monolayer, nanoribbons, and quantum dots of BP can be modulated in a wide range, and the strong bandgap bowing is found. In addition, the Coulomb interactions between the screened impurities are revealed. Lower formation energies indicate the fabricating practicability of synergeticly modified BP. Spin–orbit coupling (SOC) can also be tuned by the introduction of impurities.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 29, 2019
- Source ID
- 10.1002/adfm.201808721
Entities
People
- Boris I Yakobson
- Jingyi Duan
- Naixing Feng
- Xiangrong Wang
- Xiao-Qing Tian
- Yadong Wei
- Yu Du
- Zhirui Gong
Organizations
- Army Research Office
- Hong Kong University of Science and Technology
- National Natural Science Foundation of China
- Office of Naval Research
- Research Grants Council, University Grants Committee
- Rice University
- Robert A. Welch Foundation
- Shenzhen University
- United States Department of Energy