TNL-EpiGrow simulator is capable to model the MOCVD/MOVPE epitaxial growth processes. It offers a cost-efficient means to optimize the input parameters related to the epitaxial growth processes across various material systems. The geometries of vertical and horizontal flow MOCVD/MOVPE reactors from Aixtron, Veeco, Taiyo Nippon and Agnitron Technology can be easily integrated into the TNL-EpiGrow simulator. No coding or scripting is necessary to execute the process simulation.

Users are required to provide real-time reactor process input parameters, including reactor geometry, substrate specifications such as size, system type, orientation, and temperature, the number of precursors, various energy barrier values, carrier gas details along with their flow rates, chamber pressure, and specifics of gas- and surface-phase chemical kinetic reactions.

The gas- and surface-phase chemical kinetics are managed through built-in algorithms that utilize entropy and enthalpy. The seven coefficient values for calculating entropy and enthalpy are sourced from the National Institute of Standards and Technology (NIST) database. The TNL-chemical kinetics utility package simulates the kinetics of gas and surface phase chemical reactions based on reactor geometry and input conditions. Additionally, it allows for the estimation of Arrhenius parameters related to the flux of each reaction.

The rates of adsorption, hopping, and desorption events occurring at the substrate surface are determined using a kinetic Monte Carlo algorithm that incorporates randomness, mirroring the natural deposition processes observed in actual metalorganic chemical vapor deposition (MOCVD/MOVPE) reactors. The methodology employed throughout the deposition process leverages the dependence of coupled reactor geometry parameters on chemical kinetics, as well as the mechanisms of adsorption, hopping, and desorption, to accurately replicate real-time MOCVD/MOVPE reactor epitaxy experiments via atomistic simulation.