Engineering defect clustering in diamond-based materials for technological applications via quantum mechanical descriptors

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F25%3A00383530" target="_blank" >RIV/68407700:21230/25:00383530 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1103/PhysRevApplied.23.054029" target="_blank" >https://doi.org/10.1103/PhysRevApplied.23.054029</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevApplied.23.054029" target="_blank" >10.1103/PhysRevApplied.23.054029</a>

Result language

angličtina

Original language name

Engineering defect clustering in diamond-based materials for technological applications via quantum mechanical descriptors

Original language description

Dopant-dopant and dopant-vacancy complexes in diamond can be exploited for the development of quantum computers, single-photon emitters, high-precision magnetic field sensing, and nanophotonic devices. While some dopant-vacancy complexes such as nitrogen- and silicon-vacancy centers are well studied, studies of other dopant and/or vacancy clusters are focused mainly on defect detection, with minimal investigation into their electronic features or how to tune their electronic and optical properties for specific applications. To this aim, we perform a thorough analysis of the coupled structural and electronic features of different dopant-dopant and dopant-vacancy cluster defects in diamond by means of first-principles calculations. We find that doping with 𝑝-type (𝑛-type) dopant does not always lead to the creation of 𝑝-type (𝑛-type) diamond structures, depending on the kind of cluster defect. We also identify the quantum mechanical descriptors that are most suitable to tune the electronic band gap about the Fermi level for each defect type. Finally, we propose how to choose suitable dopant atomic types, concentrations, and geometric environments to fabricate diamond-based materials for several technological applications such as electrodes, transparent conductive materials, intermediate-band photovoltaics, and multicolor emitters, among others.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2025

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Review Applied

ISSN

2331-7019

e-ISSN

2331-7019

Volume of the periodical

23

Issue of the periodical within the volume

5

Country of publishing house

US - UNITED STATES

Number of pages

29

Pages from-to

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UT code for WoS article

001495061600004

EID of the result in the Scopus database

2-s2.0-105004728872