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Updated: Jan 2, 2026
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Boron-dopant enhanced stability of diamane with tunable band gap
Caoping Niu1,2, Ya Cheng1,2, Kaishuai Yang1,2
1Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, People's Republic of China.
Abstract:
The structural, electronic, and superconducting properties of B-doped cubic and hexagonal diamane (single layer diamond) were investigated based on the first-principles methods. B atom tends to stay in the substitutional site, and the most stable configuration is the structure with vertical B-B dimer. The formation energy of B-doped diamane is lower than the counterpart of pristine diamane indicating that B dopant can facilitate the synthesis of diamane. The configurations with vertical B-B dimers are semiconductors with tunable band gaps, which decrease with the B concentration increasing due to the interaction between B-B dimers. For example, the band gap of 3.125 mol% and 6.25 mol% B-doped cubic diamane is 1.82 eV and 1.44 eV, respectively. Moreover, configurations with meta-stable B distributions are metals, which have comparable superconducting transition temperatures with B-doped diamond (~4 K).
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