A computational study of chalcopyrite-type nanomaterials for solar cell applications. (1st June 2021)

• Record Type: Journal Article
• Authors: Ranjan, Prabhat; Chakraborty, Tanmoy
• Is Part Of: Materials science in semiconductor processing. Volume 127(2021)
• Publication Date: 2021-06-01
• Subjects: Chalcopyrite-type nanomaterials -- Solar cells -- DFT -- HOMO-LUMO energy Gap -- Refractive index -- Electronic polarizability; Semiconductors -- Periodicals; Integrated circuits -- Materials -- Periodicals; Semiconducteurs -- Périodiques; Circuits intégrés -- Matériaux -- Périodiques; Electronic journals; 621.38152
• DOI: 10.1016/j.mssp.2021.105745
• Languages: English
• ISSNs: 1369-8001

Abstract

Abstract: A number of studies of transition-metals doped chalcopyrite-type nanomaterials have been attracting a lot of attention in recent years due to its numerous applications especially in solar cells, LEDs, photocatalysis and medical imaging. In this report, we have studied the structure and optoelectronic properties of XTiY2 (X = Cu, Ag, Au; Y= S, Se, Te) invoking Density Functional Theory. Our computed result transpires a decrease of HOMO-LUMO gap with substitution of Ga by Ti in CuGaS2 and AgGaS2 . Our computed HOMO-LUMO gap is in the range of 1.993 eV–2.940 eV which specifies that XTiY2 nanomaterials can be suitable candidate with enhanced electronic and optical properties for intermediate band gap material. The optical properties viz., refractive index, electronic polarizability, dielectric constant and optical electronegativity of these compounds are investigated. The result exhibits that compound with the maximum energy gap displays the least value of refractive index, electronic polarizability and dielectric constant, and vice-versa. Refractive index, electronic polarizability and dielectric constant of these compounds increase from S to Se to Te, whereas energy gap and optical electronegativity follow the reverse trend. A strong correlation between our computed data and its experimental counterparts reinforces our analysis.