Ground state configuration of hydrogenated Biphenylene sheet: structure, stabilities, electronic and mechanical properties from first-principles calculations
Abstract
Based on first-principles calculations, the ground state configuration (Cmma-CH) of hydrogenated Biphenylene sheet (Science, 372, 852, 2021) is carefully identified from hundreds of possible candidates generated by RG2 code (Phys. Rev. B., 97, 014104, 2018). Cmma-CH contains four benzene molecules in its crystalline cell and all of them are inequivalent due to its Cmma symmetry. The hydrogen atoms in Cmma-CH bond to carbon atoms in each benzene with a boat-like (boat-1:DDUDDU) up/down sequence and reversed boat-1 (UUDUUD) sequence in adjacent benzene rings. It is energetically less stable than the previously proposed allotropes (chair, tricycle, stirrup, boat-1, boat-2 and twist-boat) of hydrogenated graphene, but its formation energy from hydrogenating Biphenylene sheet is remarkably lower than those for hydrogenating graphene to graphane. Our results confirm that Cmma-CH is mechanically and dynamically stable 2D hydrocarbon phase which is expectable to be experimentally realized by hydrogenating the synthesized Biphenylene sheet. The HSE06 based band structures show that Cmma-CH is an indirect band gap insulators with a gap of 4.645 eV.
Keywords
Cite
@article{arxiv.2107.01436,
title = {Ground state configuration of hydrogenated Biphenylene sheet: structure, stabilities, electronic and mechanical properties from first-principles calculations},
author = {YuJie Liao and XiZhi Shi and Tao Ouyang and Chunxiao Zhang and Jin Li and Chao Tang and Chaoyu He and JianXin Zhong},
journal= {arXiv preprint arXiv:2107.01436},
year = {2021}
}
Comments
6 page; 5 figures