Phonon dispersions and electronic structures of two-dimensional IV-V compounds

TL;DR

This study systematically investigates the stability and electronic properties of a novel family of two-dimensional IV-V compounds using density functional theory, revealing their potential for electronic and energy applications.

Contribution

It introduces new 2D IV-V compounds, analyzes their stability and electronic properties, and explores their potential for various technological applications.

Findings

All proposed compounds are dynamically stable.

They exhibit a range of electronic behaviors from metal to insulator.

Strain can induce insulator-metal and band gap transitions.

Abstract

One novel family of two-dimensional IV-V compounds have been proposed, whose dynamical stabilities and electronic properties have been systematically investigated using the density functional theory. Extending from our previous work, two phases of carbon phosphorus bilayers \alpha- and \beta-C$_{2}$P$_{2}$ have been proposed. Both of them are dynamically stable and thermally stable at 300K. They possess intrinsic HSE gaps of 2.70 eV and 2.67 eV, respectively. Similar \alpha- and \beta-C$_{2}$Y$_{2}$ (Y= As, Sb, and Bi) can be obtained if the phosphorus atoms in the \alpha- and \beta-C$_{2}$P$_{2}$ replaced by other pnictogens, respectively. If the C atoms in the \alpha- and \beta-C$_{2}$Y$_{2}$ (Y= P, As, Sb, and Bi) are further replaced by other IV elements X (X=Si, Ge, Sn, and Pb), respectively, more derivatives of \alpha- and \beta-X$_{2}$Y$_{2}$ (Y=N, P, As, Sb, and Bi) also can be obtained. It was found that the majority of them are dynamically stable. The proposed compounds range from metal to insulators depending on their constitutions. All insulated compounds can undergo a transition from insulator to metal induced by biaxial strain. Some of them can undergo a transition from indirect band gap to direct band gap. These new compounds can become candidates as photovoltaic device, thermoelectric material field as well as lamellated superconductors.