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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Physical Review Applied

ISSN

2331-7019

e-ISSN

2331-7019

Svazek periodika

23

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

29

Strana od-do

—

Kód UT WoS článku

001495061600004

EID výsledku v databázi Scopus

2-s2.0-105004728872