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Modified Becke-Johnson calculations applied to the electronic and optical properties of Mg and Mn doped PbS



  1. King Khalid University, Faculty of Science, Department of Physics, P.O. Box 9004, Abha 61413, Saudi Arabia
  2. Université de Tunis El Manar, Faculté des Sciences de Tunis, Laboratoire de Physique de la Matière Condensée, 2092 Tunis, Tunisia
  3. University of California, Department of Chemical Engineering and Materials Science, Davis, CA 95616, United States


In this paper, electronic and optical properties of magnesium (Mg) and manganese (Mn) doped lead sulfide (PbS) compounds have been investigated based on the full-potential linear augmented plane wave (FP-LAPW) method by using the modified Becke-Johnson (mBJ) method. The detailed optical studied revealed that the band gap of pure PbS was found to be ~0.9 eV and Mg doped PbS exhibited direct band gap energy of ~2eV. Further, Mn doped PbS possess a metallic behavior. The PbS compound possess a cubic rock-salt structure with the space group Fm-3m and lattice parameter a = 5.931Å, which were used in our calculations. The optical parameters, such as dielectric constant, refractive index and reflectivity were analyzed. The results demonstrated that Mg and Mn doped PbS compounds have the potential to be used for optoelectronic applications..


Mg and Mn doped PbS; Electronic properties; Optical properties.

Submitted at: Feb. 16, 2018
Accepted at: Oct. 10, 2018


A. GASSOUMI, A. AL-SHAHRANI, S. ALFAIFY, H. ALGARNI, R. VIDU, Modified Becke-Johnson calculations applied to the electronic and optical properties of Mg and Mn doped PbS, Journal of Optoelectronics and Advanced Materials Vol. 20, Iss. 9-10, pp. 453-458 (2018)