Material simulations: from quantum mechanical to 'classical' modeling
We are performing numerical first principal simulations of various materials and device architectures.
We use quantum mechanical first principal models based on the Density Functional Theory (DFT) for material simulations and device modeling. Moreover, in partnerships with our industrial partners, we are developing theoretical models that can describe the complexity of the material growth process and defect formation in various materials, such as Si and III-Vs. In addition, we are using this materials simulation to calculate the optical and electronic properties not only for bulk materials but also for molecules and opto-electronic devices.
Selected publications:
Dam Vedel, C., Gunst, T., Smidstrup, S. and Georgiev, V. P. (2023) Shockley-Read-Hall recombination and trap levels in In 0.53Ga 0.47As point defects from first principles Physical Review B, 108, 094113. doi: 10.1103/PhysRevB.108.094113
Dam Vedel, C., Smidstrup, S. and Georgiev, V. P. (2022) First-principles investigation of polytypic defects in InP Scientific Reports, 12, 19724. doi: 10.1038/s41598-022-24239-w (PMID:36385159) (PMCID:PMC9669039)
Lapham, P. and Georgiev, V. (2022) Computational study of oxide stoichiometry and variability in the Al/AlOx/Al tunnel junction Nanotechnology, 33(26), 265201. doi: 10.1088/1361-6528/ac5f2e(PMID:35303731)