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Theoretical investigation of some transition metal sulfides nanomaterials: CDFT approach

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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.

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Acknowledgements

Dr. Prabhat Ranjan and Dr. Tanmoy Chakraborty thank the Manipal University Jaipur and Sharda University for providing research facilities and computational resources.

Funding

Dr. Tanmoy Chakraborty and Dr. Prabhat Ranjan would like to thank the Science and Engineering Research Board (SERB), Department of Science and Technology, Government of India, under Grant No. [CRG/2020/002951] and [CRG/2022/002539], respectively.

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  1. Prabhat Ranjan and Bobby Solanki have contributed equally.

Authors and Affiliations

  1. Department of Mechatronics Engineering, Manipal University Jaipur, Dehmi Kalan, 303007, India

    Prabhat Ranjan

  2. Department of Chemistry and Biochemistry, Sharda School of Basic Sciences and Research, Sharda University, Greater Noida, 201310, India

    Bobby Solanki & Tanmoy Chakraborty

  3. Institute of Computational Chemistry and Catalysis, University of Girona, Girona, Spain

    Ramon Carbó-Dorca

  4. Ronin Institute, Montclair, USA

    Ramon Carbó-Dorca

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  1. Prabhat Ranjan
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PR- original draft, data curation; BS: data curation, methodology; TC and RCD: final editing and supervision

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Ranjan, P., Solanki, B., Chakraborty, T. et al. Theoretical investigation of some transition metal sulfides nanomaterials: CDFT approach. Theor Chem Acc 142, 39 (2023). https://doi.org/10.1007/s00214-023-02980-3

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