Premium
Stability, electronic, and optical properties of two‐dimensional phosphoborane
Author(s) -
Steglenko Dmitriy V.,
Tkachenko Nikolay V.,
Boldyrev Alexander I.,
Minyaev Ruslan M.,
Minkin Vladimir I.
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26189
Subject(s) - stability (learning theory) , materials science , computer science , chemical physics , computational chemistry , chemistry , machine learning
The structure and properties of two‐dimensional phosphoborane sheets were computationally investigated using Density Functional Theory calculations. The calculated phonon spectrum and band structure point to dynamic stability and allowed characterization of the predicted two‐dimensional material as a direct‐gap semiconductor with a band gap of ~1.5 eV. The calculation of the optical properties showed that the two‐dimensional material has a relatively small absorptivity coefficient. The parameters of the mechanical properties characterize the two‐dimensional phosphoborane as a relatively soft material, similar to the monolayer of MoS 2 . Assessment of thermal stability by the method of molecular dynamics indicates sufficient stability of the predicted material, which makes it possible to observe it experimentally.