Development of a multi-physics simulation framework for semiconductor materials and devices
Almeida, Nuno Sucena
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Modern day semiconductor technology devices face the ever increasing issue of accounting for quantum mechanics effects on their modeling and performance assessment. The objective of this work is to create a user-friendly, extensible and powerful multi-physics simulation blackbox for nano-scale semiconductor devices. By using a graphical device modeller this work will provide a friendly environment were a user without deep knowledge of device physics can create a device, simulate it and extract optical and electrical characteristics deemed of interest to his engineering occupation. Resorting to advanced template C++ object-oriented design from the start, this work was able to implement algorithms to simulate 1,2 and 3D devices which along with scripting using the well known Python language enables the user to create batch simulations, to better optimize device performance. Higher-dimensional semiconductors, like wires and dots, require a huge computational cost. MPI parallel libraries enable the software to tackle complex geometries which otherwise would be unfeasible on a small single-CPU computer. Quantum mechanical phenomena is described by Schrodinger's equation which must be solved self-consistently with Poisson's equation for the electrostatic charge and, if required, make use of piezoelectric charge terms from elasticity constraints. Since the software implements a generic n-dimensional FEM engine, virtually any kind of Partial Differential Equation can be solved and in the future, other required solvers besides the ones already implemented will also be included for easy of use. In particular for the semiconductor device physics, we solve the quantum mechanics effective mass conduction-valence band k·p approximation to the Schrodinger-Poisson, in any crystal growth orientation (C,polar M,A and semi-polar planes or any user defined angle) and also include Piezoelectric effects caused by strain in lattice mismatched layers, where the implemented software framework will be used to simulate simple structures and some of its relevant parameters extracted.
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