Structural, mechanical, electronic and optical properties of biphenylene hydrogenation: a first-principles study

Author:

Chen Kai1,Zhou Jian1,Zhao Wuyan1,Yang Riyi1,Qiao Chong2,Su Wan-Sheng345ORCID,Zheng Yuxiang16,Zhang Rongjun16ORCID,Chen Liangyao1,Wang Songyou157ORCID

Affiliation:

1. Shanghai Ultra-Precision Optical Manufacturing Engineering Center, Department of Optical Science and Engineering, Fudan University, Shanghai 200433, China

2. School of Mathematics and Physics, Nanyang Institute of Technology, Nanyang 473004, China

3. National Taiwan Science Education Center, Taipei 111081, Taiwan

4. Department of Electro-Optical Engineering, National Taipei University of Technology, Taipei 106344, Taiwan

5. Department of Physics, National Sun Yat-sen University, Kaohsiung 804201, Taiwan

6. Yiwu Research Institute of Fudan University, Chengbei Road, Yiwu City, 322000 Zhejiang, China

7. Key Laboratory for Information Science of Electromagnetic Waves (MoE), Shanghai 200433, China

Abstract

Biphenylene networks typically exhibit a metallic electronic nature, while hydrogenation can open the band gap changing it to a semiconductor.

Funder

Science and Technology Commission of Shanghai Municipality

National Natural Science Foundation of China

National Science and Technology Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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