Publication

First-principles calculations of iodine-related point defects in CsPbI3

Joachim Maier, Alessandro Senocrate
2019
Journal Articles

Abstract

We present here first principles hybrid functional calculations of the atomic and electronic structure of several iodine-related point defects in CsPbI3, a material relevant for photovoltaic applications. We show that the presence of neutral interstitial I atoms or electron holes leads to the formation of di-halide dumbbells of I-2(-) (analogous to the well-known situation in alkali halides). Their formation and one-electron energies in the band gap are determined. The formation energy of the Frenkel defect pair (I vacancies and neutral interstitial I atoms) is found to be approximate to 1 eV, and as such is smaller than the band gap. We conclude that both iodine dumbbells and iodine vacancies could be, in principle, easily produced by interband optical excitation.

Official source

https://infoscience.epfl.ch/entities/publication/07cda707-7ef6-4241-8726-921f60ac6cdc

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Joachim Maier, Alessandro Senocrate
2019
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/07cda707-7ef6-4241-8726-921f60ac6cdc

About this result

Related concepts (32)

Electron hole

In physics, chemistry, and electronic engineering, an electron hole (often simply called a hole) is a quasiparticle denoting the lack of an electron at a position where one could exist in an atom or atomic lattice. Since in a normal atom or crystal lattice the negative charge of the electrons is balanced by the positive charge of the atomic nuclei, the absence of an electron leaves a net positive charge at the hole's location. Holes in a metal or semiconductor crystal lattice can move through the lattice as electrons can, and act similarly to positively-charged particles.

Crystallographic defect

A crystallographic defect is an interruption of the regular patterns of arrangement of atoms or molecules in crystalline solids. The positions and orientations of particles, which are repeating at fixed distances determined by the unit cell parameters in crystals, exhibit a periodic crystal structure, but this is usually imperfect. Several types of defects are often characterized: point defects, line defects, planar defects, bulk defects. Topological homotopy establishes a mathematical method of characterization.

Frenkel defect

In crystallography, a Frenkel defect is a type of point defect in crystalline solids, named after its discoverer Yakov Frenkel. The defect forms when an atom or smaller ion (usually cation) leaves its place in the lattice, creating a vacancy and becomes an interstitial by lodging in a nearby location. In elemental systems, they are primarily generated during particle irradiation, as their formation enthalpy is typically much higher than for other point defects, such as vacancies, and thus their equilibrium concentration according to the Boltzmann distribution is below the detection limit.

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First-principles calculations of iodine-related point defects in CsPbI3

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