First-principles investigations of electronic and optical properties of Er-doped GaN involved in ErGaN/ErN quantum well heterostructures

• S. Amiri ^[1] ; K. Agroui ^[2] ; B. Amiri ^[3] ; M.Abboun Abid ^[1] ; A. Belghachi ^[4]
  1. [1] National Polytechnic School of Oran-Maurice Audin, Algeria
  2. [2] Semiconductors Technology for Energetic Research Center (CRTSE), Algeria
  3. [3] Higher Normal School of Bechar, Algeria
  4. [4] Bechar University Tahri Mohamed, Algeria

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• Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 68, Nº. 3, 2022, págs. 445-452
• Idioma: inglés
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• Resumen

  • We study the electronic, the optical and the transport properties of both bulk materials ErN and Er_(0.125)Ga_(0.875)N, which crystallize in zinc-blind and wurtzite structures, respectively, and are utilized in quantum well devices. The properties are calculated using density functional theory (DFT), by applying the full-potential linearized augmented plane-wave (FP-LAPW) method with a spin-orbit coupling effect. The analysis of the electronic properties shows that ErN and Er_(0.125)Ga_(0.875)N have a band gap at 0.79 and 3.38 eV, respectively. On the other hand, the technology makes it possible to stack these materials for a quantum well heterostructure of Er_(0.125)Ga_(0.875)N/ErN. The optical properties such as optical coefficients, refractive index and extinction coefficient are discussed in detail. The transport properties of alloys are investigated using the semi-classical Boltzmann theory as implemented in the BoltzTraP code in conjunction with ab initio electronic structure calculations. Our findings suggest that Er doping of wide band gap semiconductors could be a viable option for quantum well devices.