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

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-C2P2 have been proposed. Both of them are dynamically stable and thermally stable at 300 K. They possess intrinsic HSE gaps of 2.70 eV and 2.67 eV, respectively. Similar alpha and beta-C2Y2 (Y= As, Sb, and Bi) can be obtained if the phosphorus atoms in the alpha and beta-C2P2 replaced by other pnictogens, respectively. If the C atoms in the alpha and beta-C2Y2 (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-X2Y2 (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. (C) 2020 Elsevier Ltd. All rights reserved.