#   LED diode  3QW  GaN  
#
# Description of  the  device physical regions
$Device
{



 Region n-algan  #n-AlGaN
   {
  #   mesh_regions = 1
     structure = wz
     y-growth-direction = (1,0,-1,0)
     z-growth-direction = (-1,2,-1,0)
     x-growth-direction = (0,0,0,1)
     material = AlGaN
     x=0.20
     doping = 5e18
     doping_type = donor 
     doping_level = 0.025
   }

 Region alinn  # AlInN
   {
  #   mesh_regions = 2
     structure = wz
     y-growth-direction = (1,0,-1,0)
     z-growth-direction = (-1,2,-1,0)
     x-growth-direction = (0,0,0,1)
     material = AlInN
     x=0.78 
     doping = 1e19
     doping_type = donor 
     doping_level = 0.025
   }

 



 Region algan_barr1   # AlGaN_barrier1_no_quantum
   {
 #    mesh_regions = 3
     structure = wz
     y-growth-direction = (1,0,-1,0)
     z-growth-direction = (-1,2,-1,0)
     x-growth-direction = (0,0,0,1)
     material = AlGaN
     x = 0.2 
     doping = 3e18 #
     doping_type = donor 
     doping_level = 0.025
   }

   Region AlGaN_barrier_quantum
   {
  #   mesh_regions = (4,6,8)
     mesh_regions = (algan_barr_quantum1, algan_barr_quantum2, algan_barr_quantum3)
     structure = wz
     y-growth-direction = (1,0,-1,0)
     z-growth-direction = (-1,2,-1,0)
     x-growth-direction = (0,0,0,1)
     material = AlGaN
     x = 0.2 
     doping = 3e18 
     doping_type = donor 
     doping_level = 0.025
   }



 Region GaN_QWell
   {
 #    mesh_regions = (5,7,9)
     mesh_regions = (GaN_QW1, GaN_QW2, GaN_QW3)

     structure = wz
     y-growth-direction = (1,0,-1,0)
     z-growth-direction = (-1,2,-1,0)
     x-growth-direction = (0,0,0,1)
     material = GaN
     doping = 1e15  #  intrinsic  
     doping_type = donor #
    
   }



 

   Region i_AlGaN1_quantum
   {
 #    mesh_regions = 10
     structure = wz
     y-growth-direction = (1,0,-1,0)
     z-growth-direction = (-1,2,-1,0)
     x-growth-direction = (0,0,0,1)
     material = AlGaN
     x = 0.2 
     doping = 1e15  #  intrinsic
     doping_type = donor 
    
   }






   Region i_AlGaN2_noquantum
   {
  #   mesh_regions = 11
     structure = wz
     y-growth-direction = (1,0,-1,0)
     z-growth-direction = (-1,2,-1,0)
     x-growth-direction = (0,0,0,1)
     material = AlGaN
     x = 0.2 
     doping = 1e15  #  intrinsic 
     doping_type = donor 
     
   }







 Region p_AlGaN
   {
  #   mesh_regions = 12
     structure = wz
     y-growth-direction = (1,0,-1,0)
     z-growth-direction = (-1,2,-1,0)
     x-growth-direction = (0,0,0,1)
     material = AlGaN
     x = 0.250 
     doping = 3e19
     doping_type = acceptor 
     doping_level = 0.170   g = 4    #p-doped Mg : Ea=170 meV    
     
   }


   Cluster Quantum_1
   {
     mesh_regions = (algan_barr_quantum1,GaN_QW1)  #     (4, 5)
   }

   Cluster Quantum_2
   {
     mesh_regions = (algan_barr_quantum2, GaN_QW2 ) #   (6,7)
   }

   Cluster Quantum_3
   {
     mesh_regions = (algan_barr_quantum3,GaN_QW3, i_AlGaN1_quantum)   #  (8,9,10)
   }


}


# Definition of  Simulation Models  and associated Boundary Conditions 
$Models
{ 

 model driftdiffusion
  { 

    options
    {
     simulation_name = driftdiffusion

     physical_regions = all
    }

    physical_model recombination
    {
      model = srh
    }

    physical_model recombination
    {
      model = direct
    
      C =  0.47e-10  #  GaN  

    }


    BC_Regions  
    {
      BC_Region n_contact
      {
     #   BC_reg_numb = 1
        type = ohmic
      
        voltage = 0.0
      }
      
      
      BC_Region p_contact
      {
     #   BC_reg_numb = 2
        type = ohmic

  
	voltage = @Vb[0.0]  
      }

      
 
    }   





 } 

 model macrostrain
  {
    options
    {
      simulation_name = strain
      physical_regions = all
    }

    BC_Regions  
    {
      BC_Region n_contact   # substr
      {
      #  BC_reg_numb = 1
	type = substrate
        material = AlGaN
        x=0.2
	structure = wz
        y-growth-direction = (1,0,-1,0)
        z-growth-direction = (-1,2,-1,0)
        x-growth-direction = (0,0,0,1)
      }
    }
  }

  model efaschroedinger

  {

   
    options
    {
      simulation_name = QW1_electrons
      physical_regions = Quantum_1  # (4,5)
    }

  
  }

 model efaschroedinger

  {

   
    options
    {
     simulation_name = QW1_holes
     physical_regions = Quantum_1  # (4,5)
    }

  
  }



 model efaschroedinger

  {

   
    options
    {
      simulation_name = QW2_electrons
      physical_regions = Quantum_2  # (6,7)
    }

  
  }

 model efaschroedinger

  {

   
    options
    {
     simulation_name = QW2_holes
     physical_regions = Quantum_1 # (6,7)
    }

  
  }

 model efaschroedinger

  {

   
    options
    {
      simulation_name = QW3_electrons
      physical_regions = Quantum_3 # (8,9,10)
    }

  
  }

 model efaschroedinger

  {

   
    options
    {
     simulation_name = QW3_holes
     physical_regions = Quantum_3 # (8,9,10)
    }

  
  }


 model opticskp
  {
    options
    {
      simulation_name = optics
      physical_regions = Quantum_3 # ( 8,9,10  )  
    }
  }

model opticalspectrum
 {
    options
    {
      simulation_name = spectrum
     
    }
  }




 
}


# Definition of  Model-dependent Solver parameters
$Solver
{



 driftdiffusion
## full   DD calculation
  {
    nonlinear_solver = tiber
    coupling = full
    nonlin_rel_tol = 1e-14  
    nonlin_abs_tol =  1e-50  
    nonlin_step_tol = 1e-3

    lin_rel_tol = 1e-6
    nonlin_max_it = 30
    discretization = fem
    ls_max_step = 1.0 
    pc_type = lu 

  }
 



  sweep
  {
    variable = Vb
    start = 0.0
    stop =  4.0 #
    steps = 100 #
    plotvariable = current
  }






 macrostrain
  {
    substrate = n_contact  #substr
  }

  efaschroedinger
  {
    x-periodicity = false
    Dirichlet_bc_everywhere = true   

    number_of_eigenstates = 20 

    poisson_model_name = driftdiffusion  #  potential from driftdiffusion 
    strain_model_name = macrostrain
    convergent_density = true
    log_output= false



  } 


  QW1_electrons
  {
    particle = el
   
  }

  QW2_electrons
  {
    particle = el
   
  }

  QW3_electrons
  {
    particle = el
   
  }


  QW1_holes
  {
    particle = hl
    
  }


  QW2_holes
  {
    particle = hl
    
  }


  QW3_holes
  {
    particle = hl
    
  }



 optics
  {
    initial_state_model = QW3_electrons # quantum_el
    final_state_model =   QW3_holes # quantum_hl


    initial_eigenstates = (0, 19)
    final_eigenstates   = (0, 19)

  }




# optical spectrum

  spectrum
  {
    k_space_dimension = 2
    k-space_basis = true
    k1 = (0, 0, 0.1)
    k2 = (0, 0.1, 0)

    refine_fraction =  0.30 #    1.0 for  uniform refinement 
    relative_accuracy =  0.01  #
    refine_k_space = true

    number_of_nodes = (2,2)  #  numb. of  elememts in k mesh, along x and y
    wedge = quarter
 
    optical_matr_elem_model=optics

    polarization =  (0, 0, 1)

    Emin = 3.0
    Emax  = 5.0
    dE = 0.001



  }




}



# Definition of  Model dependent physical parameters
$Physics
{
  
  driftdiffusion 
  {
    statistics = FD
    strain_simulation = strain
  
  }
   

# quantum_electrons 

  QW1_electrons
  {
    particle = el
    model = conduction_band   #eff mass  cb 
  }

  QW2_electrons
  {
    particle = el
    model = conduction_band   #eff mass  cb 
  }

  QW3_electrons
  {
    particle = el
    model = conduction_band   #eff mass  cb 
  }



#  quantum_holes

  QW1_holes
  {
    particle = hl
    model = kp   #  k.p  for  valence  band
    kp_model = 6x6

  }

  QW2_holes
  {
    particle = hl
    model = kp   #  k.p  for  valence  band
    kp_model = 6x6

  }

  QW3_holes
  {
    particle = hl
    model = kp   #  k.p  for  valence  band
    kp_model = 6x6

  }


 


  optics
  {

  }


}


# Definition of  model-indipendent parameters of the Simulation


$Simulation
{


  #searchpath =  ../../materials       
  meshfile = led_spectrum.msh #  
  verbose = 3    
  mesh_units = 1e-9       #nm 
  dimension = 1
  temperature = 300 

  solve = (strain, sweep, QW3_electrons,QW3_holes, spectrum    )


  resultpath =   output_V4_QW3
 
  plot = (Ec, Ev, QFermi_e, QFermi_h, EField , eDensity, hDensity, eCurrent, hCurrent, Current, NetRecombination, eMob, hMob, T, strain, polarization, xEffPot, xDensity, xMob, ExcitonRecombination, Occupation, EigenFunctions, EigenEnergy,EnergyLevels,   xCurrent,  optical_spectrum, k-space  )
 
  output_format = grace


}