The electronic structures, Born effective charge tensors,and phonon properties of cubic, tetragonal,orthorhombic, and rhombohedral K_(0.5)Na_(0.5)NbO_3: A first-principles comparative study

The electronic structures, Born effective charges（BECs）, and full phonon dispersions of cubic, tetragonal, orthorhombic, and rhombohedral K0.5Na0.5Nb O3 are investigated by the first principles method based on density functional theory.The hybridized states of Nb 4d and O 2p states are observed in the valence band, showing the formation of a strong Nb–O covalent bond which should be responsible for the displacement of Nb and O atoms. The abnormally large BECs of Nb and O indicate the possibility of phase instability induced by the off-center displacement of Nb and O atoms. The phonon dispersions reveal that the ferroelectric instability of K0.5Na0.5Nb O3 is dominated by Nb and O displacements with significant Na characteristics. In addition to the ferroelectric instability, there is also rotational instability coming from the oxygen octahedra rotation around one axis. Moreover, the Γ phonon properties of orthorhombic KNb O3, Na Nb O3, and K0.5Na0.5Nb O3 are also studied in detail.

The stability of inorganic perovskite solar cells:from materials to devices

Inorganic halide perovskite solar cells(IHPSCs)have become one of the most promising research hotspots due to to the excellent light and thermal stabilities of inorganic halide perovskites(IHPs).Despite rapid progress in cell performance in very recent years,the phase instability of IHPs easily occurs,which will remarkably influence the cell efficiency and stability.Much effort has been devoted to solving this issue.In this review,we focus on representative progress in the stability from IHPs to IHPSCs,including(i)a brief introduction of inorganic perovskite materials and devices,(ii)some new additives and fabrication methods,(iii)thermal and light stabilities,(iv)tailoring phase stability,(v)optimization of the stability of inorganic perovskite solar cells and(vi)interfacial engineering for stability enhancement.Finally,perspectives will be given regarding future work on highly efficient and stable IHPSCs.This review aims to provide a thorough understanding of the key influential factors on the stability of materials to highly efficient and stable IHPSCs.