Ab initio Calculation of CuSbSe2 in Bulk and Monolayer for Solar Cell and Infrared Optoelectronic Applications


  • Bala Idris Faculty of Science, Bauchi State University Gadau, Bauchi State Nigeria
  • Abdullahi Lawal Federal College of Education Zaria, P.M.B 1041, Zaria, Kaduna State Nigeria
  • Dauda Abubakar Faculty of Science, Bauchi State University Gadau, Bauchi State Nigeria
  • Saddiq Abubakar Dalhatu Faculty of Science, Bauchi State University Gadau, Bauchi State Nigeria


CuSbSe2, DFT, vdW, Solar cell, Optical Communication



Authors: Bala Idris, Abdullahi Lawal, Dauda Abubakar, Saddiq Abubakar Dalhatu and Buhari Aminu Balesa

Received 27 September 2021/Accepted 10 October 2021

The production of efficient, less toxic, and low-cost solar cell devices is still faced with numerous challenges. However, copper antimony selenide (CuSbSe2) appears to be the more promising material due to cost-effectiveness, ease of availability, and less toxicity. Therefore, the exploration of the potential of this composite requires, comprehensive analysis of its structural, electronic, and optical properties. To accomplish this purpose, first-principles calculations employing the development of correction terms for the van der Waals interaction has been implemented in this study. Results obtained from structural properties calculations indicated that the role of van der Waals (vdW) interactions on structural properties of layered materials can be predicted from theoretical bases because results obtained for the lattice parameters using vdW on top of PBE were in good correlation with experimental results. The electronic properties investigations gave  values for the electronic band structures, partial and total densities of states. Indirect band gap was observed for bulk CuSbSe2 with band gap value of 0.83 eV, which was also in agreement with experiment result. By reducing the dimension from bulk to monolayer a direct band gap smaller than that of bulk form was obtained, indicating that CuSbSe2 is suitable for solar cell and near infrared optoelectronic applications. The optical gap of CuSbSe2 in bulk and monolayer structure was found to be 0.83 and 0.21 eV respectively. Therefore, CuSbSe2 can absorb photons, whose energy lies between that of the near infrared to visible light frequency. The study confirmed the importance of van der Waals interaction in predicting, structural, electronic and optical properties of layered materials. Analysis of optical parameters suggested that a device fabricated from these materials can be operated on a wide range of energy scale including solar cells, optical communications and biomedical imaging.


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Author Biographies

Bala Idris, Faculty of Science, Bauchi State University Gadau, Bauchi State Nigeria

Department of Physics

Abdullahi Lawal, Federal College of Education Zaria, P.M.B 1041, Zaria, Kaduna State Nigeria

Department of Physics

Dauda Abubakar, Faculty of Science, Bauchi State University Gadau, Bauchi State Nigeria

Department of Physics

Saddiq Abubakar Dalhatu, Faculty of Science, Bauchi State University Gadau, Bauchi State Nigeria

Department of Physics


Alsaleh, N. M., Singh, N., & Schwingenschlögl, U. (2016). Role of interlayer coupling for the power factor of CuSbS 2 and CuSbSe 2. Physical Review B, 94, 12, pp 125-1440.

Bafekry, A., Faraji, M., Hoat, D., Shahrokhi, M., Fadlallah, M., Shojaei, F., Feghhi, S. A. H., Ghergherehchi, M. & Gogova, D. (2021). MoSi2N4 single-layer: a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties. Journal of Physics D: Applied Physics,5, 15, 15530.

Chapin, D. M., Fuller, C., & Pearson, G. (1954). A new silicon p‐n junction photocell for converting solar radiation into electrical power. Journal of Applied Physics, 25, 3, pp 676-677.

Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M. & Dabo, I (2009).

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of physics: condensed matter, 21, 39, 395502.

Guo, B., Xiao, Q. l., Wang, S. h., & Zhang, H. (2019). 2D layered materials: synthesis, nonlinear optical properties, and device applications. Laser & Photonics Reviews, 13, 12, 1800327.

Imamov, R., Pinsker, Z., & Ivchenko, A. (1965). Determination of crystal structure of CuSbSe. SOVIET PHYSICS CRYSTALLOGRAPHY, USSR,9, 6, pp 721-726.

Javed, H. M. A., Que, W., Ahmad, M. R., Ali, K., Ahmad, M. I., ul Haq, A., & Sharma, S. (2020). Perspective of Nanomaterials in the Performance of Solar Cells. In Solar Cells (pp. 25-54): Springer.

Lawal, A., & Shaari, A. (2016). Density functional theory study of electronic properties of Bi2Se3 and Bi2Te3. Malaysian Journal of Fundamental and Applied Sciences, 12, 3, pp 99-101.

Lawal, A., Shaari, A., Ahmed, R., & Taura, L. (2018). Investigation of excitonic states effects on optoelectronic properties of Sb2Se3 crystal for broadband photo-detector by highly accurate first-principles approach. Current Applied Physics, 18, 5, pp 567-575.

Lawal, A., Shaari, A., Ahmed, R., Taura, L., Madugu, L., & Idris, M. (2019). Sb2Te3/graphene heterostructure for broadband photodetector: A first-principles calculation at the level of Cooper’s exchange functionals. Optik, 177, pp 83-92.

Lawal, A., Shaari, A., Taura, L., Radzwan, A., Idris, M., & Madugu, M. (2021). G0W0 plus BSE calculations of quasiparticle band structure and optical properties of nitrogen-doped antimony trisulfide for near infrared optoelectronic and solar cells application. Materials Science in Semiconductor Processing, 124, 105592.

Maeda, T., & Wada, T. (2015). First-principles study of electronic structure of CuSbS2 and CuSbSe2 photovoltaic semiconductors. Thin Solid Films, 582, pp 401-407.

Marini, A., Hogan, C., Grüning, M., & Varsano, D. (2009). Yambo: an ab initio tool for excited state calculations. Computer Physics Communications, 180, 8, pp 1392-1403.

Mazumder, J. T., Lenka, T., Zunic, M., Brankovic, Z., Tripathy, S., Menon, P., Lin, F. & Aberle, A. (2021). First principle study on structural and optoelectronic properties and band-gap modulation in germanium incorporated tin (IV) oxide. Materials Today Communications, 27, 102393.

Nair, S., Patel, S. B., & Gohel, J. V. (2020). Recent trends in efficiency-stability improvement in perovskite solar cells. Materials Today Energy, 17, 100449.

Ni, J., Quintana, M., Jia, F., & Song, S. (2021). Tailoring the electronic and optical properties of layered blue phosphorene/XC (X= Ge, Si) vdW heterostructures by strain engineering. Physica E: Low-dimensional Systems and Nanostructures, 127, 114460.

Onida, G., Reining, L., & Rubio, A. (2002). Electronic excitations: density-functional versus many-body Green’s-function approaches. Reviews of Modern Physics, 74, 2, 601.

Pillot, B., Muselli, M., Poggi, P., & Dias, J. B. (2019). Historical trends in global energy policy and renewable power system issues in Sub-Saharan Africa: The case of solar PV. Energy policy, 127, pp 113-124.

Pitchaiya, S., Natarajan, M., Santhanam, A., Asokan, V., Yuvapragasam, A., Ramakrishnan, V. M., Palanisamy, S. E., Sundaram, S. & Velauthapillai, D. (2020). A review on the classification of organic/inorganic/carbonaceous hole transporting materials for perovskite solar cell application. Arabian Journal of Chemistry, 13, 1, pp 2526-2557.

Quaschning, V. V. (2019). Renewable energy and climate change: Wiley.

Radzwan, A., Ahmed, R., Shaari, A., Lawal, A., & Ng, Y. X. (2017). First-principles calculations of antimony sulphide Sb2S3. Malays. J. Fundam. Appl. Sci., 13, 3, pp 285-289.

Radzwan, A., Lawal, A., Shaari, A., Chiromawa, I. M., Ahams, S. T., & Ahmed, R. (2020). First-principles calculations of structural, electronic, and optical properties for Ni-doped Sb2S3. Computational Condensed Matter, 24, e00477.

Ramasamy, K., Gupta, R. K., Palchoudhury, S., Ivanov, S., & Gupta, A. (2015). Layer-Structured Copper Antimony Chalcogenides (CuSbSe x S2–x): Stable Electrode Materials for Supercapacitors. Chemistry of Materials, 27, 1, pp 379-386.

Ramasamy, K., Gupta, R. K., Sims, H., Palchoudhury, S., Ivanov, S., & Gupta, A. (2015). Layered ternary sulfide CuSbS 2 nanoplates for flexible solid-state supercapacitors. Journal of Materials Chemistry A, 3, 25, pp 13263-13274.

Ramasamy, K., Sims, H., Butler, W. H., & Gupta, A. (2014). Mono-, few-, and multiple layers of copper antimony sulfide (CuSbS2): a ternary layered sulfide. Journal of the American Chemical Society, 136, 4, pp 1587-1598.

Sharma, V., & Chandel, S. (2016). A novel study for determining early life degradation of multi-crystalline-silicon photovoltaic modules observed in western Himalayan Indian climatic conditions. Solar Energy, 134, pp 32-44.

Sun, Z., Martinez, A., & Wang, F. (2016). Optical modulators with 2D layered materials. Nature Photonics, 10, 4, pp 227-238.

Xue, D. J., Yang, B., Yuan, Z. K., Wang, G., Liu, X., Zhou, Y., . . . Tang, J. (2015). CuSbSe2 as a potential photovoltaic absorber material: studies from theory to experiment. Advanced Energy Materials, 5, 23, 1501203.

Zhou, J., Bian, G.-Q., Zhu, Q.-Y., Zhang, Y., Li, C.-Y., & Dai, J. (2009). Solvothermal crystal growth of CuSbQ2 (Q= S, Se) and the correlation between macroscopic morphology and microscopic structure. Journal of Solid State Chemistry, 182, 2, pp 259-264.

Zou, X., Ji, L., Ge, J., Sadoway, D. R., Edward, T. Y., & Bard, A. J. (2019). Electrodeposition of crystalline silicon films from silicon dioxide for low-cost photovoltaic applications. Nature communications, 10, 1, pp 1-7.

Zoungrana, A., & Çakmakci, M. (2021). From non‐renewable energy to renewable by harvesting salinity gradient power by reverse electrodialysis: A review. International Journal of Energy Research, 45, 3, pp 3495-3522.