Electronic properties of a $\pi$-conjugated Cairo pentagonal lattice: Direct band gap, ultrahigh carrier mobility and slant Dirac cones

TL;DR

This paper introduces a novel 2D Cairo pentagonal lattice with unique electronic properties, including a direct band gap and ultrahigh carrier mobility, supported by a tight-binding model and first-principles calculations of a candidate material, penta-NiP2.

Contribution

It proposes a new 2D pentagonal lattice structure with exceptional electronic properties and predicts a real material, penta-NiP2, that exhibits these features.

Findings

Intrinsic direct band gap of 0.818 eV in penta-NiP2

Ultrahigh carrier mobility (~10^5-10^6 cm^2V^{-1}s^{-1})

Presence of slant Dirac cones in the electronic structure

Abstract

Two-dimensional (2D) lattices composed exclusively of pentagons represent an exceptional structure of materials correlated to the famous pentagonal tiling problem in mathematics, but their $\pi$-conjugation and the related electronic properties have never been reported. Here, we propose a tight-binding (TB) model for a 2D Cairo pentagonal lattice and demonstrate that $p$-$d$ $\pi$-conjugation in the unique framework leads to intriguing properties, such as an intrinsic direct band gap, ultra-high carrier mobility and even slant Dirac cones. On the basis of first-principles calculations, we predict a candidate material, 2D penta-NiP$_2$ monolayer, derivated from bulk NiP$_2$ crystal, to realize the predictions of the TB model. It has ultra-high carrier mobility ($\sim$$10^5-10^6$ $cm^2V^{-1}s^{-1}$) comparable to that of graphene and an intrinsic direct band gap of 0.818 eV, which are long desired for high-speed electronic devices. The stability and possible synthetic routes of penta-NiP$_2$ monolayer are also discussed.