Abstract

AMIRI, S. et al. First-principles investigations of electronic and optical properties of Er-doped GaN involved in ErGaN/ErN quantum well heterostructures. Rev. mex. fis. [online]. 2022, vol.68, n.3, e031301.  Epub Apr 14, 2023. ISSN 0035-001X.  https://doi.org/10.31349/revmexfis.68.031301.

We study the electronic, the optical and the transport properties of both bulk materials ErN and Er0.125Ga0.875N, 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 Er0.125Ga0.875N 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 Er0.125Ga0.875N/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.

Keywords : RE:III-N quantum well GGA+U BoltzTrap.