Theoretical investigation of some transition metal sulfides nanomaterials: CDFT approach

Abstract:

A quest for a low-cost and efficient alternative energy conversion/storage system has attracted much interest in the past decades. Transition metal sulfides have been proven as potential electrode materials for supercapacitor and battery technology applications. This report investigates the structure and electronic properties of ternary transition metal sulfides CuX2S4 nanomaterials (X = Ti, V, Cr, Mn, Fe, Co, Ni) by invoking Conceptual Density Functional Theory (CDFT) method. The computed energy gap of CuX2S4 species is in the range of 1.117–3.365 eV. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) energy gap of transition metal sulfide follows the order as CuCr2S4 < CuCo2S4 < CuV2S4 < CuMn2S4 < CuFe2S4 < CuTi2S4 < CuNi2S4. It specifies that the electronic stability of CuNi2S4 is superior to that of CuCr2S4. A close agreement between the computed bond lengths and the existing experimental data signifies the novelty of this work.

Año de publicación:

2023

Keywords:

• CuCr S 2 4
• Transition metal sulfides
• density functional theory
• HOMO–LUMO gap
• hardness
• CuNi S 2 4

Fuente:

scopus