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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
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Structural, mechanical, electronic and optical properties of biphenylene hydrogenation: a first-principles study
Kai Chen1, Jian Zhou1, Wuyan Zhao1
1Shanghai Ultra-Precision Optical Manufacturing Engineering Center, Department of Optical Science and Engineering, Fudan University, Shanghai 200433, China. songyouwang@fudan.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|September 6, 2023
Summary
Hydrogenating biphenylene transforms its metallic nature into a semiconductor, creating promising materials for optoelectronic devices. Specific configurations show excellent electronic and unique elastic properties, including a negative Poisson
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Biphenylene networks are typically metallic.
- Hydrogenation can induce a semiconductor band gap in biphenylene.
- This transformation is crucial for semiconductor optoelectronic applications.
Purpose of the Study:
- Investigate structural, mechanical, electronic, and optical properties of three hydrogenated biphenylene configurations (α, β, γ).
- Identify promising hydrogenated biphenylene structures for optoelectronic devices.
Main Methods:
- First-principles calculations were employed to study the properties.
- HSE correction was used for accurate band gap calculations.
Main Results:
- Band gaps were calculated as 4.69 eV (α), 4.42 eV (β), and 4.39 eV (γ).
- Configuration β shows superior electronic performance and a negative Poisson's ratio.
- Configuration γ exhibits excellent elastic properties, with β and γ demonstrating higher stability due to lower binding energies.
Conclusions:
- Hydrogenated biphenylene is a promising material for optoelectronic devices.
- Specific configurations, particularly β and γ, offer a balance of electronic and mechanical properties.
- The study highlights the potential for negative Poisson's ratio in hydrogenated biphenylene.
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