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ternary-wz-default

Ternary wurtzite parameters

Parameters for wurtzite type ternary alloys. This parameter set refers to the binary constituents and their material parameters and specifies the bowing parameters for interpolation between the binaries.

Please check the keywords section for more details: $ternary-wz-default

!-----------------------------------------------------------------! $ternary-wz-default required ! ternary-type character required ! binary(x) character required ! binary(1-x) character required ! ! bow-conduction-band-masses double_array required ! [m0] bow-conduction-band-nonparabolicities double_array required ! bow-conduction-band-energies double_array required ! ! bow-valence-band-masses double_array required ! [m0] bow-valence-band-nonparabolicities double_array required ! bow-valence-band-energies double_array required !"average" valence band edge energy E_v (see comments below) ! bow-lattice-constants double_array required ! bow-elastic-constants double_array required ! bow-piezo-electric-constants double_array required ! bow-pyro-polarization double_array required ! ! bow-static-dielectric-constants double_array required ! bow-optical-dielectric-constant double required ! ! band-shift double required ! bow-band-shift double required ! ! bow-abs-deformation-pot-vb double required !not used in wurtzite bow-abs-deformation-pots-cbs double_array required ! bow-uniax-vb-deformation-pots double_array required ! bow-uniax-cb-deformation-pots double_array required ! ! bow-6x6kp-parameters double_array required ! bow-8x8kp-parameters double_array required ! ! bow-LO-phonon-energy double required ! ! $end_ternary-wz-default required ! !-----------------------------------------------------------------!

Syntax

ternary-type = Al(x)Ga(1-x)N-wz-defaulte.g. Al(x)Ga(1-x)N-wz-default, must be a defined ternary material

binary(x) = AlN-wz-defaultmust be a binary material of typebinary-wz-defaulte.g. AlN-wz-default, must be a defined binary material

binary(1-x) = GaN-wz-defaultmust be a binary material of typebinary-wz-defaulte.g.GaN-wz-default, must be a defined binary material

bow-conduction-band-masses = 0d0 0d0 0d0 ! [m0]masses at the Gamma point m_{_|_}, m_{_|_}, m_|| (with respect to c-axis) 0d0 0d0 0d0 ! [m0]masses at the indirect ??? point 0d0 0d0 0d0 ! [m0]masses at the indirect ??? pointBowing parameters b are defined forQ[A(x)B(1-x)C] = x*Q[AC]+(1-x)*Q[BC]-b*x*(1-x)

bow-conduction-band-nonparabolicities = 0d0 0d0 0d0

bow-conduction-band-energies = 0d0 0d0 0d0

bow-valence-band-masses = 0d0 0d0 0d0 ! [m0]heavy hole (HH) masses m_{_|_}, m_{_|_}, m_|| (with respect to c-axis) 0d0 0d0 0d0 ! [m0] light hole (LH) masses m_{_|_}, m_{_|_}, m_|| (with respect to c-axis) 0d0 0d0 0d0 ! [m0]crystal-field split-hole (CH) masses m_{_|_}, m_{_|_}, m_|| (with respect to c-axis)

bow-valence-band-nonparabolicities = 0d0 0d0 0d0

bow-valence-band-energies = 0d0   The "average" valence band edge energy is according to E_v in:
   S.L. Chuang, C.S. Chang
   k.p method for strained wurtzite semiconductors
   Phys. Rev. B 54 (4), 2491 (1996)The valence band energies for heavy hole (HH), light hole (LH) and crystal-field split-hole (CH) are calculated by defining an "average" valence band energy E_v for all three bands and adding the spin-orbit-splitting and crystal-field splitting energies afterwards. The crystal-field splitting energy Delta_cr and the spin-orbit-splitting energies Delta₂= Delta₃= 1/3 Delta_so are defined together with the 6x6 k.p parameters.
The "average" valence band energy E_v is defined on an absolute energy scale and must take into accout the valence band offsets which are "averaged" over the three holes.
Note: The real average of the three holes is: E_v,av = (E_HH + E_LH + E_CH ) / 3 = E_v+ 2/3 Delta_cr

bow-band-shift = 0d0 to adjust band alignments, using band shifts specified for binaries

band-shift = 0d0 to adjust band alignments (should be zero in database)

bow-abs-deformation-pot-vb = 0.0d0 ! a_v [eV] -not used in wurtzite
Bowing parameters for absolute deformation potential of valence bands.

bow-abs-deformation-pots-cbs = 0d0 0d0 0d0 ! (a2 a2 a1)
Bowing parameters for absolute deformation potentials of Gamma conduction band minima a_c (a axis), a_c(a axis), a_c(c axis)

bow-uniax-vb-deformation-pots = 0d0 0d0 0d0 0d0 0d0 0d0 Bowing parameters for uniaxial deformation potentials of valence bands.
b,d related [eV]

bow-uniax-cb-deformation-pots = 0d0 0d0 0d0 Bowing parameters for uniaxial deformation potentials of conduction bands.Xi_u(at minimum)

bow-lattice-constants = 0d0 0d0 0d0 [nm]

bow-elastic-constants = 0d0 0d0 0d0 0d0 0d0

bow-piezo-electric-constants = 0d0 0d0 0d0 ! [C/m²] e33 e31 e15Bowing parameters for piezoelectric constants e33, e31, e15.

bow-pyro-polarization = 0d0 0d0 0d0 ! [C/m²] 0d0 0d0 P_sp3 numbers

bow-static-dielectric-constants = 0d0 0d0 0d0

bow-optical-dielectric-constant = 0d0

bow-6x6kp-parameters = 0d0 0d0 0d0 !6x6 k.p Rashba-Sheka-Pikus parameters 0d0 0d0 0d0 !6x6 k.p Rashba-Sheka-Pikus parameters 0d0 0d0 0d0 ! Delta1 Delta2 Delta3 [eV] bow-8x8kp-parameters = 0d0 0d0 0d0 !8x8 k.p Rashba-Sheka-Pikus parameters 0d0 0d0 0d0 !8x8 k.p Rashba-Sheka-Pikus parameters 0d0 0d0 0d0 ! B1 B2 B3 [h_bar²/(2m₀)] 0d0 0d0 ! E_P1 E_P2 [eV] 0d0 0d0 ! S1 S2 []Note: TheSparameters are also defined in the literature asFwhere S = 1 + 2F, e.g. I. Vurgaftman et al., JAP 89, 5815 (2001).Consequently, the bowing parameter forShas the value 2 * F.

bow-LO-phonon-energy = 0d0 ! [eV] low-temperature optical phonon energy

Please check the keywords section for more details: $ternary-wz-default


		Last modified: 09-Jun-2011