Structural, electronic and optoelectronic properties of AB5C8 (A = Cu/Ag; B = In and C = S, Se and Te) compounds

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F21%3A00345356" target="_blank" >RIV/68407700:21220/21:00345356 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1002/er.6057" target="_blank" >https://doi.org/10.1002/er.6057</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/er.6057" target="_blank" >10.1002/er.6057</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structural, electronic and optoelectronic properties of AB5C8 (A = Cu/Ag; B = In and C = S, Se and Te) compounds

Popis výsledku v původním jazyce

Ternary semiconductors AB5C8 (A = Cu/Ag, B = In and C = S, Se or Te) have been investigated. The CuIn5S8 and AgIn5S8 have been synthesize in cubic spinel structure with space group (Fd3m), whereas CuIn5Se8, AgIn5Se8, CuIn5Te8 and AgIn5Te8 have tetragonal structures with space group P-42m. The relaxed crystal geometry, electrical properties such as electronic band structure and optoelectronic properties are predicted by using full potential method in this work. For the determination of relaxed crystal geometry, the gradient approximation (PBE-GGA) is used. All the studied compounds are semiconductors based on their band structures in agreement with the experimental results, and their bulk moduli are in the range 35 to 69 GPa. Wide absorption peaks appeared in the visible to ultraviolet energy region indicating good absorption ability of these compounds. Therefore, these semiconductors are an excellent choice for optical devices, electrochemical and photovoltaic cells. These compounds have remarkable characteristics such as direct as well as indirect band gaps with very slight difference between the two, high absorption coefficient, good photo-stability, easy inter-conversion between n- and p-type semiconductors and in manufacturing of comparatively cheap homo and hetero junction structures.

Název v anglickém jazyce

Structural, electronic and optoelectronic properties of AB5C8 (A = Cu/Ag; B = In and C = S, Se and Te) compounds

Popis výsledku anglicky

Ternary semiconductors AB5C8 (A = Cu/Ag, B = In and C = S, Se or Te) have been investigated. The CuIn5S8 and AgIn5S8 have been synthesize in cubic spinel structure with space group (Fd3m), whereas CuIn5Se8, AgIn5Se8, CuIn5Te8 and AgIn5Te8 have tetragonal structures with space group P-42m. The relaxed crystal geometry, electrical properties such as electronic band structure and optoelectronic properties are predicted by using full potential method in this work. For the determination of relaxed crystal geometry, the gradient approximation (PBE-GGA) is used. All the studied compounds are semiconductors based on their band structures in agreement with the experimental results, and their bulk moduli are in the range 35 to 69 GPa. Wide absorption peaks appeared in the visible to ultraviolet energy region indicating good absorption ability of these compounds. Therefore, these semiconductors are an excellent choice for optical devices, electrochemical and photovoltaic cells. These compounds have remarkable characteristics such as direct as well as indirect band gaps with very slight difference between the two, high absorption coefficient, good photo-stability, easy inter-conversion between n- and p-type semiconductors and in manufacturing of comparatively cheap homo and hetero junction structures.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

International Journal of Energy Research

ISSN

0363-907X

e-ISSN

1099-114X

Svazek periodika

45

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

4014-4025

Kód UT WoS článku

000577693600001

EID výsledku v databázi Scopus

2-s2.0-85092600846