Al doping effect on optoelectronic and thermoelectric properties of h-ZnS monolayer: a DFT approach

Applied Physics A Solids and Surfaces - Tập 127 - Trang 1-12 - 2021
Adil Es-Smairi1, Nejma Fazouan1,2, El Houssine Atmani1, Mohamed Khuili2,3, Elhoussaine Maskar4
1Laboratory of Physics of Condensed Matters and Renewables Energies, Faculty of Sciences and Technologies, Hassan II University of Casablanca, Mohammedia, Morocco
2Laboratory of Materials Physics, Faculty of Sciences and Technologies, Sulttan Moulay Slimane University, Beni Mellal, Morocco
3Superior School of Technology (EST-Khenifra), University of Sultan Moulay Slimane, Khenifra, Morocco
4Nanomaterial and Nanotechnology Unit, E. N. S. Rabat. Energy Research Center, Faculty of Sciences, Mohammed V University, Rabat, Morocco

Tóm tắt

Al-doped hexagonal ZnS monolayer (h-ZnS-2D) at different concentrations is adopted by using Density Functional Theory (DFT) to show the effect of Al doping on the optoelectronic and thermoelectric performances of h-ZnS-2D. The optimized cells give planar structures with small decrease of the lattice parameter and a n-type conductivity with a direct band gap, which increasing with Al content. An improvement of absorption and reflectivity and a decrease in transmittance are observed with doping in the visible and IR ranges. The thermoelectric properties showed a negative Seebeck coefficient justifying the n-type conduction and an enhancement of electrical conductivity and power factor for an optimum Al concentration of 12.5%. At high Al content, the formation of additional insulating phase of Al2S3 explains the degradation of the properties. This study opens the way to use these doped monolayers as a potential candidate in the optoelectronic applications and for thermoelectric power generation.

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