Band structure nonlocal pseudopotential calculation of the III-nitride wurtzite phase materials system. Part I. Binary compounds GaN, AlN, and InN

Abstract

This work presents nonlocal pseudopotential calculations based on realistic, effective atomic potentials of the wurtzite phase of GaN, InN, and AlN. A formulation formulation for the model effective atomic potentials has been introduced. For each of the constitutive atoms in these materials, the form of the effective potentials is optimized through an iterative scheme in which the band structures are recursively calculated and selected features are compared to experimental and/or ab initio results. The optimized forms of the effective atomic potentials are used to calculate the band structures of the binary compounds, GaN, InN, and AlN. The calculated band structures are in excellent overall agreement with the experimental/ab initio values, i.e., the energy gaps at high-symmetry points, valence-band ordering, and effective masses for electrons match to within 3%, with a few values within 5%. The values of the energy separation, effective masses, and nonparabolicity coefficients for several secondary valleys are tabulated as well in order to facilitate analytical Monte Carlo transport simulations.

Theoretical analysis of d electron effects on the electronic properties of wurtzite and zincblende GaN

“…[10,28,49], as well as linearized augmented plane wave (LAPW) [34,24] methods. Other results from semi-empirical methods were reported by Bloom [7], Fan et al [36], Aourag et al [41], and Goano et al [55] using pseudopotential (EPM), Kobayashi [56], Ching and Harmon [57], and Ferhat et al [40] using tight-binding.…”

Effect of temperature on cryogenic characteristics of AlGaN/GaN MIS‐HEMTs

“…Nonparabolicity was considered in all valleys. The valley parameters were taken from the results of the band structure calculations based on the empirical pseudopotential method [13]. We assumed that the valley parameters are independent of the temperature between 16 and 300 K. The material parameters used for the present simulations were taken from Ref.…”

Scaling effects in AlGaN/GaN HEMTs: Comparison between Monte Carlo simulations and experimental data

“…This is mainly due to the wide band-gap [3], the high peak saturation velocity of the Gallium Nitride semiconductor and to the possibility to exploit the spontaneous and piezoelectric S. Russo ( ) · A. D. Carlo Department of Electronic Engineering, University of Rome "Tor Vergata," Rome, Italy e-mail: stefano.russo@roma2.infn.it W. Ruythooren · J. Derluyn · M. Germain IMEC/Microsystems, Components and Packaging (MCP), Leuven, Belgium field of the AlGaN/GaN heterostructure to develop HEMTs with a sheet carrier concentration at the interface as high as 2 × 10 13 cm −2 .…”