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Structural, electronic and optoelectronic properties of AB 5 C 8 ( A = Cu/Ag; B = In and C = S, Se and Te ) compounds
Author(s) -
Begum Yasmeen,
Khan Shamim,
Reshak Ali H.,
Laref Amel,
Amir Zoobia,
Murtaza Ghulam,
Bila Jiri,
Johan Mohd R.,
AlNoor Taghreed H.
Publication year - 2020
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.6057
Subject(s) - tetragonal crystal system , semiconductor , ternary operation , absorption (acoustics) , band gap , materials science , direct and indirect band gaps , attenuation coefficient , crystal structure , absorption spectroscopy , optoelectronics , electronic band structure , chemistry , crystallography , analytical chemistry (journal) , optics , condensed matter physics , physics , chromatography , computer science , programming language , composite material
Summary Ternary semiconductors AB 5 C 8 (A = Cu/Ag, B = In and C = S, Se or Te) have been investigated. The CuIn 5 S 8 and AgIn 5 S 8 have been synthesize in cubic spinel structure with space group (Fd3m), whereas CuIn 5 Se 8 , AgIn 5 Se 8 , CuIn 5 Te 8 and AgIn 5 Te 8 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. AB 5 C 8 (A = Cu/Ag; B = In and C = S, Se, Te) compounds have shown high absorption and optical conductivity in the visible region. These compounds have therefore high potential to be used as solar energy harvesting. Also these systems are optical active in the ultraviolet region too therefore can be used for high frequency optoelectronics applications.