Structural and Electronic Properties of the Predicted Two-dimensional AsP₂X₆ (X=S,Se): First-principles Calculations

Abstract

The structural, relative stability, and electronic properties of two-dimensional AsP₂X₆ (X=S, Se) were predicted and studied using the particle-swarm optimization method and first principles calculations. We proposed two low energy structures with P312 and P-31m phases, both of which the structures are hexagonal in shape and show non-centrosymmetry for the P312 phase and centrosymmetry for the P-31m phase. According to our results, two structural phases are found to be stable thermally and dynamically. The P312 phase of AsP₂X₆ (X=S, Se) are indirect semiconductors with band gaps of 2.44 eV(AsP₂S₆) and 2.18 eV(AsP₂Se₆) at the HSE06 level, and their absorption coefficients are predicted to reach the order of 10⁵ cm⁻¹ from visible light to ultraviolet region, but the main absorption is manly in the ultraviolet region. The P-31m phase of AsP₂X₆ (X=S, Se) exhibits metal character with the Fermi surface mainly occupied by the p orbital of S/Se. Remarkably, estimated by first principles calculations, the P-31m AsP₂S₆ is found to be an intrinsic phonon-mediated superconductor with a relatively high critical superconducting temperature of about 13.4 K, and the P-31m AsP₂Se₆ only has a superconducting temperature of 1.4 K, which suggest that the P-31m AsP₂S₆ may be a good candidate for a nanoscale superconductor.

Keywords

first principles / structure prediction / electronic structure / superconductivity

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