Omniscient v1

######
######
##
## This parameter file represents Sam Bader's preferred parameter
## set for simulating the III-Nitrides, drawn from a wide variety
## of referenced works and occasionally involving some additional
## computation.
##
## It is meant to supplement the values in VM2003.txt
##
######
######

######
## Polarization
#####

# Dreyer 2016: Implementation of Polarization Constants
#  in Wurtzite Materials and Impact on III-Nitrides
# https://doi.org/10.1103/PhysRevX.6.021038

material=GaN
    conditions=
        polarization
            e33:    1.020    C/m^2
            e31:   -1.863    C/m^2

material=AlN
    conditions=
        polarization
            e33:    1.569    C/m^2
            e31:   -2.027    C/m^2

material=InN
    conditions=
        polarization
            e33:    1.238    C/m^2
            e31:   -1.630    C/m^2

# Same paper but shifting the spontaneous polarization
# to correct for the fact that their DFT lattice constants
# are far from experiment (that is, just computing the
# polarization at the measured lattice constants using
# all their parameters, and then calling that the
# spontaneous polarization and referencing all strain
# from there).  This method is not published but was
# worked out with Cyrus Dreyer, author of the above paper.

material=GaN
    conditions=
        polarization
            Psp:    1.327    C/m^2

material=AlN
    conditions=
        polarization
            Psp:    1.341    C/m^2

material=InN
    conditions=
        polarization
            Psp:    1.026    C/m^2

# Adding in the e15, calculated by e15=d15*C44,
# based on d15 and C44 from Vurgaftman & Meyer 2003
# http://dx.doi.org/10.1063/1.1600519

material=GaN
    conditions=
        polarization
            e51:    0.3255   C/m^2

material=AlN
    conditions=
        polarization
            e51:    0.4176   C/m^2

material=InN
    conditions=
        polarization
            e51:    0.2640  C/m^2


######
## Dielectric constants
#####


# Kane 2001: http://dx.doi.org/10.1088/0268-1242/26/8/085006
material=GaN
    dielectric
        eps_z:    10.6 epsilon_0
        eps_perp:  9.5 epsilon_0

# Kazan 2009: https://doi.org/10.1063/1.3177323
material=AlN
    dielectric
        eps_z:     8.6 epsilon_0
        eps_perp:  7.4 epsilon_0

# https://www.ioffe.ru/SVA/NSM/Semicond/InN/basic.html
material=InN
    dielectric
        eps_z:    14.4 epsilon_0
        eps_perp: 13.1 epsilon_0

######
## Optical phonons
######

# Conveniently compiled in Komirenko 1999
# http://dx.doi.org/10.1103/PhysRevB.59.5013

# Note all wLO etc as parsed into PyNitride
# are in units of angular frequency

material=GaN
    raman
        wLO_para:   735     2*pi*c/cm
        wLO_perp:   743     2*pi*c/cm
        wTO_para:   533     2*pi*c/cm
        wTO_perp:   561     2*pi*c/cm
    dielectric
        eps_inf:    5.29    epsilon_0

material=AlN
    raman
        wLO_para:   893     2*pi*c/cm
        wLO_perp:   916     2*pi*c/cm
        wTO_para:   660     2*pi*c/cm
        wTO_perp:   673     2*pi*c/cm
    dielectric
        eps_inf:    4.68    epsilon_0

######
## Acoustic phonons
######

# Morkoc Vol I, pg 16
material=GaN
    density: 6.15 g/cm^3

# Morkoc Vol I, pg 23
material=AlN
    density: 3.23 g/cm^3

######
## VBO
######
# Based on Morkoc Vol II, see tests/params/test_III_N_VBO.py for details
material=GaN
    DE: 0    eV
material=AlN
    DE:  .55 eV
material=InN
    DE: -1.13 eV

######
## Dopants
######

# GaN:
material=GaN
    # For Si, using the E_A and alpha from Morkoc Vol II, pg 141
    # For Mg, using the E_A from Morkoc Vol II, pg 145
    # Morkoc also gives 2 and 4 as the g-factors
    # It would be better to use the values from Kozodoy with alpha
    # but I haven't included alpha into actual calculation yet
    dopant=Si
        type: 'Donor'
        E: 29.7         meV
        g: 2
        # Note: alpha not incorporated into calculation yet
        alpha: 2.59e-5  meV cm
    dopant=Mg
        type: 'Acceptor'
        E: 170 meV
        g: 4
    
    # Wide range of reported values, but since typically this appears as unintentional
    # background, the exact value does not have a huge effect on simulations.
    # https://doi.org/10.1557/S1092578300004427
    dopant=OxygenDonor
        type: 'Donor'
        E:  20 meV
        g: 2

    # Oxygen is not a DX in GaN, it's a simple donor,
    # but we need a value as a GaN endpoint for AlGaN Vergard approximation
    # https://doi.org/10.1557/S1092578300004427
    dopant=OxygenDX
        type: 'DX'
        E:  150 meV
        g: 1

    # https://doi.org/10.1063/5.0041506 
    dopant=CarbonAcceptor
        type: 'Acceptor'
        E:  1.5 eV
        g: 4

# AlN
material=AlN
    # For Si, using E_A from Nakarmi 2004
    #  (https://doi.org/10.1063/1.1809272)
    # For Mg, using E_A from Nakarmi 2003,
    #  (https://doi.org/10.1063/1.1594833)
    dopant=Si
        type: 'Donor'
        E: 180          meV
        g: 2
    dopant=Mg
        type: 'Acceptor'
        E: 510 meV
        g: 4

    # Oxygen is not a donor in AlN, it's a DX-center
    # https://doi.org/10.1557/S1092578300004427
    # but we need a value as an AlN endpoint for AlGaN Vergard approximation
    dopant=OxygenDonor
        type: 'Donor'
        E:  150 meV
        g: 2

    # https://doi.org/10.1557/S1092578300004427
    dopant=OxygenDX
        type: 'DX'
        E:  150 meV
        g: 1

    # https://doi.org/10.1063/5.0041506 Fig 4
    dopant=CarbonAcceptor
        type: 'Acceptor'
        E:  2.4 eV
        g: 4

material=InN
    # I have not seen a value for this but I expect it
    # to be small enough that the exact value is unimportant
    dopant=Si
        type: 'Donor'
        E: 0 meV
        g: 2
    # This E provides the right endpoint such that InGaN donor energy
    # should interpolate from 170meV in pure GaN to 0meV for ~ 35% InGaN
    # as per Fig 5 of http://dx.doi.org/10.1143/JJAP.46.2840
    # (It's not based on actual InN.)
    dopant=Mg
        type: 'Acceptor'
        E: -316 meV
        g: 4

######
## Valence band effective masses
######
# For the III-Nitrides, you really shouldn't be using the effective masses
# for Schrodinger solutions with the valence band since the bands are interacting and non-parabolic.
# You should be using the MBKP functionality if you need to understand the valence band structure
# or Semiclassical if you just need holes present for the electrostatics.
# Thus for the VB effective masses, the only important property is the semiclassical effective band-edge
# density of states for the the topmost band.
#
# Referencing the Rashba-Sheka-Pikus parameters from VM2003 and
# using Table I of Chuang96: https://doi.org/10.1103/PhysRevB.54.2491
# the above can be acheived reasonably with  large-k values for GaN & InN and small-k values for AlN
# See PyNitride/misc/plot_IIIN_VBs.py
material=GaN
    carrier=hole
        band=HH
            g: 2
            mzs:   1.89 m_e
            mxys:  2.00 m_e
            DE: 0 eV
        band=LH
            g: 2
            mzs:   1.89 m_e
            mxys:  0.14 m_e
            DE: 5 meV
        band=CH
            g: 2
            mzs:   0.14 m_e
            mxys:  2.27 m_e
            DE: 22 meV
material=AlN
    carrier=hole
        band=HH
            g: 2
            mzs:   3.57 m_e
            mxys:  0.64 m_e
            DE: 163 meV
        band=LH
            g: 2
            mzs:  0.26 m_e
            mxys: 3.95 m_e
            DE: 0 meV
        band=CH
            g: 2
            mzs:  3.46 m_e
            mxys: 0.64 m_e
            DE: 176 meV
material=InN
    carrier=hole
        band=HH
            g: 2
            mzs:   1.56 m_e
            mxys:  1.25 m_e
            DE: 0 eV
        band=LH
            g: 2
            mzs:   1.56 m_e
            mxys:  0.09 m_e
            DE: 3 meV
        band=CH
            g: 2
            mzs:   0.12 m_e
            mxys:  1.47 m_e
            DE: 42 meV


#####
# Schottky barrier heights
# These can vary dramatically depending on condition, so are often tuned in simulation
# But I'll reference Qiao 2000 (http://dx.doi.org/10.1063/1.371944)
# and take a GaN value of .94 and extrapolate an AlN value from the x=.11
# just to have reasonable starting numbers here.
#####
material=GaN
    surface=GenericMetal
        electronbarrier: .94 eV

material=AlN
    surface=GenericMetal
        electronbarrier: 1.95 eV

# Common uncited literature values, customize as needed
material=SiO2
    DE: .4   eV
    dielectric
        eps_z: 3.9 epsilon_0
        eps_perp: 3.9 epsilon_0
    surface=Nickel
        electronbarrier: 4 eV 
    conditions=relaxed
        varshni
            Eg0: 8.9 eV
            alpha: 0 meV/K
            beta: 0 K
