tiberCAD Multiscale Software tool

tiberCAD is a software tool for CAD applications in the field of electronic and optoelectronic
devices. It allows to model and design innovative devices, such as LED diodes based on
quantum wells and quantum dots, nanowire FETs, III/V heterostructures, Dye Solar Cells (DSCs).
tiberCAD allows to perform reliable simulations by taking into account the most important
physical concepts emerging in the last developments of nanoelectronics and nanotechnology,
such as quantum mechanical effects, strain and polarization in heterostructure semiconductor
devices, self-heating and thermal transport.
tiberCAD package includes several modules, each devoted to solve a particular problem in
device physics:

Elasticity: to study mechanical deformation and lattice-mismatch strain in heterostructures.

Thermal: to perform thermal analysis and heat flow calculations
Drift diffusion: to calculate charge transport for holes, electrons, excitons.
EFA: to find quantum states in confined nanostructures with a multi-band quantum model; well
suited to quantum dots and wells, nanowires.
DSC: a special module for the simulation of innovative Dye Solar Cells

tiberCAD is a multiphysics tool, that is it is able to solve different physical models involved in
device simulation. It is also a multiscale tool, since it allows the simultaneous solution of physical
models on different length scales.

With tiberCAD, quantum and classical descriptions can be used in different regions of a
device/nanostructure within the same simulation; analysis and optimization may be performed at
all the relevant length scales, possibly including self-consistent coupling of different models, such
as quantum/drift-diffusion, thermal/drift-diffusion.
Calculation of strain in lattice mismatched heterostructures is based on linear elasticity theory of
solids , assuming pseudomorphic interfaces between different materials. This approach is suitable
from a computational point of view and the results can be easily included in a kp model. One may
obtain the strain tensor in any point of the structure, the shape deformation and the piezoelectric
polarization.
Transport of electrons and holes is treated in a semi-classical picture based on the drift-diffusion
model. The conduction and valence band edges and effective masses are obtained from bulk kp
calculations, and include the local corrections due to the calculated strain in the heterostructure.
Piezoelectric and pyroelectric polarization may also be included in transport model. The

Shockley-Read-Hall (SRH) and radiative model for recombinations are implemented , as well the
Auger model and several mobility models.
Quantum mechanical models based on the envelope function approximation (EFA) are used for
the calculation of eigenstates of confined particles in nanostructures. The Hamiltonian of the
system is constructed in the framework of single-band and multiband kp theory . The solution of
the eigenvalue problems resulting from the EFA models provides the energy spectrum and the
particle densities. From the optical matrix the probabilities of optical transitions and the optical
emission properties can be obtained. The particle densities may then be fed back to the
Poisson/drift-diffusion model for selfconsistent Schrdinger/Poisson/drift-diffusion calculations.
The models described in the last section leading to partial differential equations are discretized
using the finite element method (FEM). The core of TIBERCAD is written in C++, using object
oriented (OO) programming techniques and polymorphism. The solution of the linear and
nonlinear systems and of eigenvalue problems is assigned to numerical libraries such as PETSc and
SLEPc and to in-house code.
To use tiberCAD, as a first step one needs to model the geometry of the device and generate a
suitable mesh grid. This can be done by using for example the GMSH free software. Once the
geometrical model has been designed and appropriately meshed, the generated mesh can be
used to run TiberCAD. This can be easily done by means of a simple and intuitive input file.
A user-friendly GUI for TiberCAD package, including modeling and post-processing, is currently
under testing and will be released soon.