Engineering width and directness of the band gap in diamond-based materials: An ab initio investigation towards electron-structure features control

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F22%3A00359025" target="_blank" >RIV/68407700:21230/22:00359025 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.diamond.2022.109237" target="_blank" >https://doi.org/10.1016/j.diamond.2022.109237</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.diamond.2022.109237" target="_blank" >10.1016/j.diamond.2022.109237</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Engineering width and directness of the band gap in diamond-based materials: An ab initio investigation towards electron-structure features control

Popis výsledku v původním jazyce

Diamond-based compounds are ideal materials to build nanoengineered devices with wide applicability in nanophotonics, optomechanics, photovoltaics and electronics, where tuning the width and the character of the electronic band gap is paramount. While the available information is focused on specific aspects of the material preparation and response, a general understanding of how the entangled geometric and electronic properties determine the characteristics of the band gap is missing. The present work aims to tackle this challenge by means of first principle simulations. We show that specific charge distributions in the ion environment determine the width of the band gap; in order to control it, we suggest how to select suitable dopant atomic types and how to impose specific structural deformations. We also propose different routes to switch the character of the band gap from indirect to direct. The results pave new avenues aimed to design diamond-based nanostructured materials with targeted optical and electronic properties. The outcomes of the present work are general and can therefore be promptly applied to the study of optical and electronic materials irrespective of their chemical composition and atomic topology.

Název v anglickém jazyce

Engineering width and directness of the band gap in diamond-based materials: An ab initio investigation towards electron-structure features control

Popis výsledku anglicky

Diamond-based compounds are ideal materials to build nanoengineered devices with wide applicability in nanophotonics, optomechanics, photovoltaics and electronics, where tuning the width and the character of the electronic band gap is paramount. While the available information is focused on specific aspects of the material preparation and response, a general understanding of how the entangled geometric and electronic properties determine the characteristics of the band gap is missing. The present work aims to tackle this challenge by means of first principle simulations. We show that specific charge distributions in the ion environment determine the width of the band gap; in order to control it, we suggest how to select suitable dopant atomic types and how to impose specific structural deformations. We also propose different routes to switch the character of the band gap from indirect to direct. The results pave new avenues aimed to design diamond-based nanostructured materials with targeted optical and electronic properties. The outcomes of the present work are general and can therefore be promptly applied to the study of optical and electronic materials irrespective of their chemical composition and atomic topology.

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

<a href="/cs/project/EF15_003%2F0000464" target="_blank" >EF15_003/0000464: Centrum pokročilé fotovoltaiky</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Diamond and Related Materials

ISSN

0925-9635

e-ISSN

1879-0062

Svazek periodika

128

Číslo periodika v rámci svazku

October

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

1-11

Kód UT WoS článku

000834117200008

EID výsledku v databázi Scopus

2-s2.0-85134765959