Unknown

Dataset Information

0

Five low energy phosphorene allotropes constructed through gene segments recombination.

ABSTRACT: Based on the crystal structures of the previously proposed low energy ?-P and ?-P, five new phosphorene allotropes were predicted through gene segments recombination method. These five new phosphorene allotropes are confirmed dynamically stable and energetically more favorable than their parents (?-P and ?-P). Especially, the XX-XX type G1-P is confirmed energetically more favorable than most of all the previously proposed phosphorene allotropes, including black phosphorene and blue phosphorene, which is highly expected to be synthesized in future experiment through vapor deposition or epitaxial growth method like blue ?-P. The calculated results also show that such a new promising phosphorene allotrope G1-P is a potential candidate for application in nano-electronics according to its middle band gap of about 1.491?eV from DFT-HSE06 calculation.

SUBMITTER: He C 

PROVIDER: S-EPMC5406830 | biostudies-other | 2017 Apr

REPOSITORIES: biostudies-other

Json Xml
altmetric image

Publications

Five low energy phosphorene allotropes constructed through gene segments recombination.

He Chaoyu C   Zhang ChunXiao C   Tang Chao C   Ouyang Tao T   Li Jin J   Zhong Jianxin J  

Scientific reports 20170427

Based on the crystal structures of the previously proposed low energy η-P and θ-P, five new phosphorene allotropes were predicted through gene segments recombination method. These five new phosphorene allotropes are confirmed dynamically stable and energetically more favorable than their parents (η-P and θ-P). Especially, the XX-XX type G1-P is confirmed energetically more favorable than most of all the previously proposed phosphorene allotropes, including black phosphorene and blue phosphorene,  ...[more]