Related papers: Atomic and electronic structure of cesium lead tri…
We present a detailed first-principles analysis of the (001) surface of methylammonium lead triiodide (MAPbI3). With density-functional theory we investigate the atomic and electronic structure of the tetragonal (I4cm) phase of MAPbI3. We…
CsPbI3 has been recognized as a promising candidate for optoelectronic device applications. To further improve the efficiency of the devices, it is imperative to better understand the surface properties of CsPbI3, which affect charge…
First Principles calculations are performed on the cubic bulk and its (001) surface of CsPbBr3 to reveal its electronic and optoelectronic properties. Various calculation schemes like GGA, GGA+SOC and the highly accurate modified Becke…
CsSnI$_3$ is widely studied as an environmentally friendly Pb-free perovskite material for optoelectronic device applications. To further improve material and device performance, it is important to understand the surface structures of…
First-principles methods have recently established themselves in the field of photocathode research to provide microscopic, quantum-mechanical characterization of relevant materials for electron sources. While most of the existing studies…
The energetics and the electronic structure of methylammonium lead bromine (CH3NH3PbBr3) perovskite (001) surfaces are studied based on density functional theory. By examining the surface grand potential, we predict that the…
Direct comparison between perovskite-structured hybrid organic-inorganic - methyl ammonium lead bromide (MAPbBr3) and all-inorganic cesium lead bromide (CsPbBr3), allows identifying possible fundamental differences in their structural,…
Structural and electronic properties of the alpha- and gamma-phases of cerium sesquisulfide, Ce2S3, are examined by first-principles calculations using the GGA+U extension of density functional theory. The strongly correlated f-electrons of…
We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…
In this paper, we investigate the topological properties of ZrRuP and ScPd$_{3}$ using the first-principles calculations. We calculate the electronic structure, surface states, and Z$_{2}$ topological invariant. The band structure of ZrRuP…
Halide perovskites have emerged as a promising class of materials for photovoltaic applications. A challenge in these applications is how to prevent the crystal structure from degradation to photovoltaically inactive phases, which requires…
This study presents a first principles investigation of the structural, thermodynamic, electronic, optical and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43m) and hexagonal (P63mc) phases. Both structures are…
The conduction band structure in methylammonium lead iodide (CH3NH3PbI3) was studied both by angle-resolved two-photon photoemission spectroscopy (AR-2PPE) with low-photon intensity and angle-resolved low-energy inverse photoelectron…
The electronic and atomic structure of several $(1\times 1)$ terminations of the (110) polar orientation of SrTiO$_3$ surface are systematically studied by first-principles calculations. The electronic structure of the two stoichiometric…
We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12$\times$1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure…
The electronic structure of various (001), (110), and (111)B surfaces of n-type InSb were studied with scanning tunneling microscopy and spectroscopy. The InSb(111)B (3x1) surface reconstruction is determined to be a disordered (111)B (3x3)…
We use solid-state methods to synthesize single crystals of perovskite-phase cesium lead iodide (${\gamma}$-CsPbI3) that are kinetically stable at room temperature. Single crystal X-ray diffraction characterization shows that the compound…
We report first-principles calculations, using the full potential linear augmented plane wave method, on six lead halide semiconductors, namely, CH3NH3PbI3, CH3NH3PbBr3, CsPbX3 (X=Cl, Br, I), and RbPbI3. Exchange is modeled using the…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…
By means of ab initio molecular dynamics and band structure calculations, as well as using calculated STM images, we have singled out one structural model for the (3x2) reconstruction of the Si-terminated (001) surface of cubic SiC, amongst…