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Surface Transfer Doping in MoO3-/Hydrogenated Diamond Heterostructure.
Liqiu Yang1, Ken-Ichi Nomura1, Aravind Krishnamoorthy2
1Collaboratory for Advanced Computing and Simulation, University of Southern California, Los Angeles, California 90089, United States.
Molybdenum trioxide (MoO3) effectively dopes hydrogenated diamond for electronics. Oxygen vacancies in MoO3 reduce doping effectiveness, guiding future surface transfer doping strategies.
Area of Science:
- Materials Science
- Surface Science
- Solid-State Physics
Background:
- Diamond doping is challenging for high-power electronics.
- Surface transfer doping offers a potential solution.
- The role of oxygen vacancies in MoO3 doping of diamond is unclear.
Purpose of the Study:
- Investigate MoO3 deposition on hydrogenated diamond (111).
- Analyze electronic structures and charge transfer mechanisms.
- Determine the impact of oxygen vacancies on doping.
Main Methods:
- Reactive molecular dynamics simulations for MoO3 deposition.
- First-principles calculations using density functional theory (DFT).
- Analysis of electronic structure and charge transfer.
Main Results:
- MoO3 acts as an effective surface electron acceptor for diamond.
- Doped holes in diamond show extended spatial distribution, enhancing transport.
- Charge transfer decreases monotonically with increasing oxygen vacancy concentration.
Conclusions:
- MoO3 is a viable material for surface transfer doping of diamond.
- Oxygen vacancies negatively impact doping efficiency.
- Findings provide a basis for optimizing surface transfer doping processes.
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