First principles investigation of structural, vibrational and thermal properties of black and blue phosphorene

Abstract

In this investigation, structural, dynamical and thermal properties of black and blue phosphorene (P) are presented through the first principles calculations based on the density functional theory (DFT). These DFT calculations depict that due to the approximately same values of ground state energy at zero Kelvin and Helmholtz free energy at room-temperature, it is expected that both structures can coexist at transition temperature. Lattice dynamics of both phases were investigated by using the finite displacement supercell approach. It is noticed on the basis of harmonic approximation thermodynamic calculations that the blue phase is thermodynamically more stable than the black phase above 155 K.

Performance of Monolayer Blue Phosphorene Double-Gate MOSFETs from the First Principles

“…The atomic structure of blue phosphorene was optimized using density function theory (DFT) integrated in the QuantumATK code. , The optimized lattice constants of blue phosphorene are a = 3.30 Å and b = 5.72 Å (the structure and electronic band structure of blue phosphorene are shown in the Supporting Information Section 1). These results are in line with previous literatures. , The vacuum was set to at least 30 Å in the out-of-plane direction during calculations. The generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof function was employed in all calculations .…”

“…These results are in line with previous literatures. 18,36 The vacuum was set to at least 30 Å in the outof-plane direction during calculations. The generalized gradient approximation (GGA) with Perdew−Burke−Ernzerhof function was employed in all calculations.…”