相关论文: Lead monoxide $\alpha$-PbO: electronic properties …

Two-dimensional (2D) layered lead iodide (PbI2) is an important precursor and common residual species during the synthesis of lead-halide perovskites. There currently exist some debates and uncertainties about the effect of excess PbI2 on…

The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…

Here we develop a microscopic approach aimed at the description of a suite of physical effects related to carrier transport in, and the optical properties of, halide perovskites. Our theory is based on the description of the nuclear…

Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have been studied in great detail, here we focus on compound defects that are more…

Defects in halide perovskites play an essential role in determining the efficiency and stability of the resulting optoelectronic devices. Here, we present a systematic study of intrinsic point defects in six primary metal halide…

Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…

We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of…

P mono-doped and (P, N) co-doped ZnO are investigated by the first-principles calculations. It is found that substitutive P defect forms a deep acceptor level at O site (PO) and it behaves as a donor at Zn site (PZn), while interstitial P…

Before assessing the suitability of a semiconductor for specific applications, the first question to ask is whether it possesses a direct or indirect band gap. This distinction is fundamental, as the operation of devices such as…

In this work, we calculate the defect properties of low-symmetry Pb interstitials in PbTe using first-principles density-functional theory calculations. We break the symmetry imposed on on-centered interstitial defects and show that the…

In conventional electrides, excess electrons are localized in crystal voids to serve as anions. Most of these electrides are metallic and the metal cations are primarily from the s-block, d-block, or rare-earth elements. Here, we report a…

In the layered transition metal oxide LiNbO$_2$ the Nb$^{3+}$ ($4d^2$) ion is trigonal-prismatically coordinated with O ions, with the resulting crystal field leading to a single band system for low energy properties. A tight-binding…

A$_{2}$BX$_{6}$ vacancy-ordered double perovskites (VODPs) have captured substantial research interest in the scientific community as they offer environmentally friendly and stable alternatives to lead halide perovskites. In this study, we…

Electrochemical supercapacitors utilizing {\alpha}-MnO2 offer the possibility of both high power density and high energy density. Unfortunately, the mechanism of electrochemical charge storage in {\alpha}-MnO2 and the effect of operating…

Imperfections in the crystal structure, such as point defects, can strongly modify the optical and transport properties of materials. Here, we study the effect of point defects on the optical and DC conductivities of single layers of…

The optical properties of the charge-ordering ($CO$) phase of the one-dimensional (1D) half-filled spinless Holstein model are derived at zero temperature within a well-known variational approach improved including second-order lattice…

The electrical conductivity changes of the Si(111)-(6x6)Au surface at early stage of Pb deposition was studied experimentally and theoretically as a function of coverage. Pb deposition onto a Si(111)-(6x6)Au surface induce strong change of…

Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…

Black phosphorus (BP) is a two-dimensional layered material composed of phosphorus atoms. Recently, it was demonstrated that external perturbations such as an electric field close the band gap in few-layer BP, and can even induce a band…

We report a large persistent photoconductivity (PPC) in oxygen reduced PLD grown YBa2Cu3O7-{\delta}/La2/3Ca1/3MnO3-y (YBCO/LCMO) superlattices scaling with the oxygen deficiency and being similar to that observed in single layer…