https://doi.org/10.1140/epjb/s10051-024-00769-2
Regular Article – Solid State and Materials
Band gap of ion-doped La
NiMnO
nanoparticles
1
Department of Physics, University of Architecture, Civil Engineering and Geodesy, Hr. Smirnenski Blvd. 1, 1046, Sofia, Bulgaria
2
Faculty of Forest Industry, University of Forestry, Kl. Ohridsky Blvd. 10, 1756, Sofia, Bulgaria
3
Department of Physics, University of Sofia “St. Kliment Ohridski”, J. Bouchier Blvd. 5, 1164, Sofia, Bulgaria
Received:
20
March
2024
Accepted:
12
August
2024
Published online:
23
August
2024
We have studied theoretically the magnetization M and the band gap energy 
in dependence on temperature, size and ion doping concentration in the double perovskite LaNiMnO (LNMO)—bulk and nanoparticles. LNMO is a ferromagnetic semiconductor. Therefore, it is appropriate to use for describing its properties the 
model. The method for the calculation of M and is the Green’s function theory within we are able to make a finite temperature analysis of the excitation spectrum and of all physical quantities. The temperature-dependent Matsubara Green’s function formalism can be used for describing the temperature-dependent behavior of realistic systems in thermal equilibrium. M increases with decreasing the nanoparticle size. decreases with increasing temperature. For nanoparticles, it is smaller than that of bulk LNMO. Doping with Sr ions at the La site reduces M and enhances . The band gap decreases by Sc ion doping at the La site. The substitution with different ions at the Ni site can also tune . For example, doping with Fe or Sc ion increases , whereas by Co, doping decreases. Substitution by the same ion at different sites, A or B (La or Ni) leads to different behavior of the band gap. It is shown that Sr-, Ba-, Ca-, and Y-doped LNMO NPs with a band gap of 
1.4 eV are appropriate for application in solar cells. Comparison to the existing experimental data is made.
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