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Updated: Oct 21, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
New Two-Dimensional Wide Band Gap Hydrocarbon Insulator by Hydrogenation of a Biphenylene Sheet
Yujie Liao1, XiZhi Shi1, Tao Ouyang1
1Hunan Key Laboratory of Micro-Nano Energy Materials and Devices, Laboratory for Quantum Engineering and Micro-Nano Energy Technology and School of Physics and Optoelectronics, Xiangtan University, Hunan 411105, P. R. China.
Abstract:
Based on first-principles calculations, the ground state configuration (Cmma-CH) of a hydrogenated biphenylene sheet ( Science 2021, 372, 852) is carefully identified from hundreds of possible candidates generated by RG2 code ( Phys. Rev. B. 2018, 97, 014104). Cmma-CH contains four inequivalent benzene molecules in its crystalline cell due to its Cmma symmetry. Hydrogen atoms bond to carbon atoms in each benzene with a boat-like (DDUDDU) up/down sequence and reversed boat-1 (UUDUUD) sequence in adjacent benzene rings. Cmma-CH is energetically less stable than the proposed allotropes of hydrogenated graphene, but the formation energy for hydrogenating a biphenylene sheet is remarkably lower than that for hydrogenating graphene to graphane. Our results of mechanical and dynamical stability also confirm that Cmma-CH is a stable 2D hydrocarbon, which is expected to be realized experimentally. Especially, biphenylene undergoes a transition from normal metal to a wide band gap insulator (4.645 eV) by hydrogenation to Cmma-CH, which has potential applications in nanodevices at elevated temperatures and high voltages.
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