Picosecond Lifetimes of Hydrogen Bonds in the Halide Perovskite CHNHPbBr.

The structures and properties of organic-inorganic perovskites are influenced by the hydrogen bonding between the organic cations and the inorganic octahedral networks. This study explores the dynamics of hydrogen bonds in CHNHPbBr across a temperature range from 70 to 350 K, using molecular dynamics simulations with machine-learning force fields. The results indicate that the lifetime of hydrogen bonds decreases with increasing temperature from 7.

Hydrogen Bonds in Lead Halide Perovskites: Insights from Molecular Dynamics.

Hydrogen bonds (HBs) play an important role in the rotational dynamics of organic cations in hybrid organic/inorganic halide perovskites, thus affecting the structural and electronic properties of the perovskites. However, the properties and even the existence of HBs in these perovskites are not well established. In this study, we investigate HBs in perovskites MAPbBr (MA = CHNH), FAPbI (FA = CH(NH)), and their solid solution with composition (FAPbI)(MAPbBr), using molecular dynamics and electronic structure calculations.

Methodological Issues in First-Principle Calculations of CHNHPbI Perovskite Surfaces: Quantum Confinement and Thermal Motion.

Characterization and control of surfaces and interfaces are critical for photovoltaic and photocatalytic applications. In this work, we propose CHNHPbI (MAPI) perovskite slab models whose energy levels, free of quantum confinement, explicitly consider the spin-orbit coupling and thermal motion. We detail methodological tools based on the density functional theory that allow achieving these models at an affordable computational cost, and analytical corrections are proposed to correct these effects in other systems.

Atomic-Scale Model and Electronic Structure of CuO/CHNHPbI Interfaces in Perovskite Solar Cells.

Cuprous oxide has been conceived as a potential alternative to traditional organic hole-transport layers in hybrid halide perovskite-based solar cells. Device simulations predict record efficiencies using this semiconductor, but experimental results do not yet show this trend. More detailed knowledge about the CuO/perovskite interface is mandatory to improve the photoconversion efficiency.

Self-compensation in chlorine-doped CdTe.

Defect energetics, charge transition levels, and electronic band structures of several Cl-related complexes in CdTe are studied using density-functional theory calculations. We investigate substitutional chlorine (Cl and Cl) and complexes formed by Cl with the cadmium vacancy (Cl-V and 2Cl-V) and the Te antisite (Cl-Te). Our calculations show that none of the complexes studied induce deep levels in the CdTe band gap.

Author Correction: Influence of chromium hyperdoping on the electronic structure of CHNHPbI perovskite: a first-principles insight.

A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has been fixed in the paper.

Influence of chromium hyperdoping on the electronic structure of CHNHPbI perovskite: a first-principles insight.

Organic-inorganic hybrid halide perovskites compounds are emerging as new materials with great potential for efficient solar cells. This paper explores the possibility of increasing their photovoltaic efficiency through sub-bandgap absorption by way of the in gap band (IGB) concept. Thus, we assess the formation of an in gap band as well as its effect on the absorption features of Organic-inorganic hybrid halide perovskites CHNHPbI (MAPI).

Nitrogen/gold codoping of the TiO2(101) anatase surface. A theoretical study based on DFT calculations.

The interaction between implanted nitrogen atoms, adsorbed gold atoms, and oxygen vacancies at the anatase TiO(2)(101) surface is investigated by means of periodic density functional theory calculations. Substitutional and interstitial configurations for the N-doping have been considered, as well as several adsorption sites for Au adatoms and different types of vacancies. Our total energy calculations suggest that a synergetic effect takes place between the nitrogen doping on one hand and the adsorption of gold and vacancy formation on the other hand.