Stability, electronic, and optical properties of two-dimensional phosphoborane.
J Comput Chem
; 41(15): 1456-1463, 2020 Jun 05.
Article
em En
| MEDLINE
| ID: mdl-32176381
ABSTRACT
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 MoS2 . 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.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2020
Tipo de documento:
Article