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Band gap engineering of a MoS2 monolayer through oxygen alloying: an ab initio study.
N F Andriambelaza1, R E Mapasha1, N Chetty1,2
1Department of Physics, University of Pretoria, Pretoria 0002, South Africa.
Nanotechnology
|September 18, 2018
Summary
Oxygen alloying in molybdenum disulfide (MoS2) monolayers offers tunable electronic properties. Line-ordered oxygen alloys demonstrate superior stability and effectively reduce the band gap for advanced nanoelectronic devices.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Molybdenum disulfide (MoS2) is a promising 2D material for electronics.
- Band gap engineering is crucial for optimizing MoS2 in nanodevices.
- Oxygen (O) alloying presents a potential strategy for modifying MoS2 properties.
Purpose of the Study:
- To theoretically design and investigate oxygen-alloyed MoS2 monolayers.
- To analyze the impact of different oxygen configurations (line-ordered, cluster, random) on MoS2.
- To explore band gap engineering for enhanced nanotechnological applications.
Main Methods:
- Density Functional Theory (DFT) methods were employed for theoretical design and property analysis.
- Formation energy calculations assessed thermodynamic stability of various alloy configurations.
- Structural and electronic properties, including lattice constants and band gaps, were comparatively studied.
Main Results:
- Line-ordered oxygen alloys exhibit the highest thermodynamic stability, especially at high oxygen concentrations.
- Lattice constants decrease linearly with increasing oxygen concentration, adhering to Vegard's law.
- Oxygen alloying reduces the band gap due to shorter Mo-O bonds and contributions from Mo 4d and O 2p orbitals.
Conclusions:
- Oxygen alloying is an effective method for band gap engineering in MoS2 monolayers.
- Line-ordered oxygen configurations offer superior stability and tunable electronic properties.
- Engineered MoS2 alloys hold potential for developing novel nanoelectronic devices with improved performance.
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