Hydrogenation and Fluorination of 2D Boron Phosphide and Boron Arsenide: A Density Functional Theory Investigation.

ABSTRACT: First-principles density functional theory calculations are performed to study the stability and electronic properties of hydrogenated and fluorinated two-dimensional sp³ boron phosphide (BP) and boron arsenide (BAs). As expected, the phonon dispersion spectrum and phonon density of states of hydrogenated and fluorinated BX (X = P, As) systems are found to be different, which can be attributed to the different masses of hydrogen and fluorine. Hydrogenated BX systems bear larger and indirect band gaps and are found to be different from fluorinated BX systems. These derivatives can be utilized in hydrogen storage applications and ultrafast electronic devices. Finally, we investigated the stability and electronic properties of stacked bilayers of functionalized BP. Interestingly, w

SUBMITTER: Ullah S 

PROVIDER: S-EPMC6643375 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature