Electronic structure and intrinsic mobilities of one-dimensional CuO2 atomic wires: A first-principles study

Abstract

Herein, the electronic structure and intrinsic carrier mobility of the one-dimensional CuO2 atomic chain were studied by first-principles calculations. The band structure of the CuO2 atomic chain was obtained using the HSE06 hybrid functional with spin polarization. The results show that the band gap and hole effective mass of antiferromagnetic (ferromagnetic) CuO2 were 1.42 (0.38) eV and 1.53 (0.81) m0, respectively. The magnetism in CuO2 mainly originates from O atoms, consistent with the experiment, and the magnetic moment of these O atoms in the antiferromagnetic (ferromagnetic) state was ±0.58 (+0.41) μB. The intrinsic carriers of CuO2 have relatively high hole mobility (318 cm2 V−1 s−1) and extremely low electron mobility. Combined with the phonon dispersion calculation, the CuO2 atomic chain is an excellent and structurally stable p-type one-dimensional semiconductor material. Our work is expected to provide useful guidance for thermal transport materials containing CuO2 atomic chain substructure.