Structural, electronic, and optical properties of the gallium nitride semiconductor by means of the FP-LAPW method
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ORIGINAL PAPER
Structural, electronic, and optical properties of the gallium nitride semiconductor by means of the FP-LAPW method F. Z. Gasmi 1,2 & R. Chemam 1 & R. Graine 1,2 & B. Boubir 2 & H. Meradji 1 Received: 30 July 2020 / Accepted: 16 November 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract In the present paper, the structural, electronic, and linear optical properties of different phases of the gallium nitride (GaN) have been investigated. The zinc blende and wurtzite phases of the GaN have been studied using the full-potential linearized augmented plane wave method (FP-LAPW). In our study, many approximations have been used, such as the local density approximation (LDA), the generalized gradient approximation (GGA), the Engel and Vosko generalized gradient approximation (EVGGA), and the modified Becke-Johnson (mBJ) potential exchange. As a result, we found a very good agreement with literature experimental results for the energy band gap using the mBJ approximation with a scaling factor of 98% and 80% for the zinc blende and wurtzite phases, respectively. Keywords Gallium nitride . Band gap . Density of states . mBJ . GGA . FP-LAPW . wien2k
Introduction In the last decade, III–V semiconductors have gained considerable importance as materials for different applications from electromechanical systems (MEMS, NEMS) to optoelectronics (LED, laser diodes, solar cells, detectors…). In this family group of semiconductors, the III-nitride semiconductors, such as GaN, AlN, and InN, have gained much attention since they are suitable materials for the emission and the detection of a wide range of the optical spectrum as for high-power/ temperature radiofrequency electronic devices, shortwavelength light-emitting diodes (LED’s), laser diodes, and optical detectors [1–3]. III-nitride semiconductors usually share three crystal structures: the wurtzite, zinc blende, and the rock salt [2, 4]. The most thermodynamically stable structure is
* R. Graine [email protected]; [email protected] 1
Radiation Physics Laboratory, Department of Physics, Faculty of Sciences, Badji Mokhtar University, Sidi Amar, Annaba, Algeria
2
Research Center in Industrial Technologies, CRTI, Cheraga, P.O. Box 64, 16014 Algiers, Algeria
wurtzite which occurs at ambient conditions. The zinc blende phase can be obtained by growing III-nitrides on cubic substrates such as GaAs, MgO, and Si. For the rock salt phase, it can only be obtained at very high pressures [4]. In the past years, an intense effort has improved our knowledge of nitride material properties. The structural, electronic, and optical properties have been widely investigated [3, 5, 6]. Daoudi et al. [2] carried out a study on three phases of the GaN: wurtzite, zinc blende, and rock salt using the LDA and GGA approximations. They found a direct band gap of 2.09 eV for the wurtzite and zinc blende and an indirect band gap of 1.68 eV for the rock salt one. In addition, GaN has been widely investigated in combined forms: binary, ternary, and quaternary
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