Publication

Li-related defects in ZnO : hybrid functional calculations

Nava Setter, Alfredo Pasquarello, Alexander Tagantsev
2009
Journal Articles

Abstract

Hybrid density functional calculations are used to model substitutional lithium (LiZn) and interstitial lithium (Lii) defects in ZnO. The calculated transition levels and formation energies are compared to those obtained using a semilocal density functional scheme which lead to a severe band gap underestimation. It is found that the acceptor level of LiZn is deeper than has been predicted by local density functional calculations. Further, we compare the defect formation energies obtained using the two methodologies. It is shown that is the dominant form in Zn-rich and O-rich p-type material, but is still more stable than Lii in O-rich n-type material.

Official source

https://infoscience.epfl.ch/entities/publication/76a33697-7d7b-4074-8eb5-21853fb3b243

About this result

This page is automatically generated and may contain information that is not correct, complete, up-to-date, or relevant to your search query. The same applies to every other page on this website. Please make sure to verify the information with EPFL's official sources.

Graph Chat

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Nava Setter, Alfredo Pasquarello, Alexander Tagantsev
2009
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/76a33697-7d7b-4074-8eb5-21853fb3b243

About this result

Related concepts (32)

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

Doping (semiconductor)

In semiconductor production, doping is the intentional introduction of impurities into an intrinsic semiconductor for the purpose of modulating its electrical, optical and structural properties. The doped material is referred to as an extrinsic semiconductor. Small numbers of dopant atoms can change the ability of a semiconductor to conduct electricity. When on the order of one dopant atom is added per 100 million atoms, the doping is said to be low or light.

Local-density approximation

Local-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals). Many approaches can yield local approximations to the XC energy. However, overwhelmingly successful local approximations are those that have been derived from the homogeneous electron gas (HEG) model.

Related publications (8)

Li-related defects in ZnO : hybrid functional calculations

Chat with Graph Search

Efficient Krylov Methods for Linear Response in Plane-Wave Electronic Structure Calculations

Novel fast Li-ion conductors for solid-state electrolytes from first-principles

Simulating Molecular Single Vibronic Level Fluorescence Spectra with Ab Initio Hagedorn Wavepacket Dynamics