Ground state configuration of hydrogenated Biphenylene sheet: structure, stabilities, electronic and mechanical properties from first-principles calculations

YuJie Liao, XiZhi Shi, Tao Ouyang +5

Based on first-principles calculations, the ground state configuration (Cmma-CH) of hydrogenated Biphenylene sheet (Science, 372, 852, 2021) is carefully identified from hundreds o…