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Off-centered-symmetry-based band structure modulation of hexagonal WO3
Feng Zhu1, Chunlan Ma1, Lingjun Gu1
1Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application, School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou 215009, People's Republic of China.
Summary
This study reveals hexagonal WO3 has a 2.24 eV band gap due to its unique atomic structure. Charge doping modifies this band gap, impacting its potential for applications like photocatalysis.
Area of Science:
- Materials Science
- Solid State Physics
- Computational Chemistry
Background:
- Hexagonal tungsten trioxide (WO3) is a promising material for various applications.
- Accurate determination of its electronic band structure is crucial for understanding its properties.
Purpose of the Study:
- To accurately calculate the band gap of hexagonal WO3.
- To investigate the effects of charge doping on the band structure and properties of hexagonal WO3.
Main Methods:
- Utilized the revised Heyd-Scuseria-Ernzerhof screened hybrid functional for accurate electronic structure calculations.
- Investigated electron and hole doping effects on the crystal's band gap and symmetry.
Main Results:
- Determined an accurate band gap of 2.24 eV for hexagonal WO3, attributed to off-centered W-O bonding.
- Observed weakening of off-centered symmetry and slight band gap narrowing upon electron doping.
- Found that both electron and hole doping increase transition energies, despite band gap changes.
Conclusions:
- The calculated band gap and doping effects provide insights into hexagonal WO3's electronic properties.
- Band structure modulation through doping suggests potential for enhanced photoabsorption and photocatalysis.
- The findings are relevant for applications in photocatalysis and surface-enhanced Raman spectroscopy.
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