Ultrafast X-ray induced damage and nonthermal melting in cadmium sulfide

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F25%3A00619135" target="_blank" >RIV/68378271:_____/25:00619135 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61389021:_____/25:00647881

Výsledek na webu

<a href="https://hdl.handle.net/11104/0370447" target="_blank" >https://hdl.handle.net/11104/0370447</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d5cp00525f" target="_blank" >10.1039/d5cp00525f</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ultrafast X-ray induced damage and nonthermal melting in cadmium sulfide

Popis výsledku v původním jazyce

Cadmium sulfide is a valuable material for solar cells, photovoltaic, and radiation detectors. It is thus important to evaluate the material damage mechanisms and damage threshold in response to irradiation. Here, we simulate the ultrafast XUV/X-ray irradiation of CdS with the combined model, XTANT-3. It accounts for nonequilibrium electronic and atomic dynamics, nonadiabatic coupling between the two systems, nonthermal melting and bond breaking due to electronic excitation. We find that the two phases of CdS, zinc blende and wurtzite, demonstrate very close damage threshold dose of B0.4–0.5 eV per atom. The damage is mainly thermal, whereas with increase of the dose, nonthermal effects begin to dominate leading to nonthermal melting. The transient disordered state is a highdensity liquid, which may be semiconducting or metallic depending on the dose. Later recrystallization may recover the material back to the crystalline phase, or at high doses create an amorphous phase with variable bandgap. The revealed effects may potentially allow for controllable tuning of the band gap via laser irradiation of CdS.

Název v anglickém jazyce

Ultrafast X-ray induced damage and nonthermal melting in cadmium sulfide

Popis výsledku anglicky

Cadmium sulfide is a valuable material for solar cells, photovoltaic, and radiation detectors. It is thus important to evaluate the material damage mechanisms and damage threshold in response to irradiation. Here, we simulate the ultrafast XUV/X-ray irradiation of CdS with the combined model, XTANT-3. It accounts for nonequilibrium electronic and atomic dynamics, nonadiabatic coupling between the two systems, nonthermal melting and bond breaking due to electronic excitation. We find that the two phases of CdS, zinc blende and wurtzite, demonstrate very close damage threshold dose of B0.4–0.5 eV per atom. The damage is mainly thermal, whereas with increase of the dose, nonthermal effects begin to dominate leading to nonthermal melting. The transient disordered state is a highdensity liquid, which may be semiconducting or metallic depending on the dose. Later recrystallization may recover the material back to the crystalline phase, or at high doses create an amorphous phase with variable bandgap. The revealed effects may potentially allow for controllable tuning of the band gap via laser irradiation of CdS.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10306 - Optics (including laser optics and quantum optics)

Projekt

<a href="/cs/project/LM2023068" target="_blank" >LM2023068: Prague Asterix Laser System</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

27

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

8230-8237

Kód UT WoS článku

001457847300001

EID výsledku v databázi Scopus

2-s2.0-105003089332