Scientific Activities
Seminars
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Seminar of Center for Theoretical Physics: | |
| Title | Unraveling Properties of Semiconductor Defects using Density Functional Theory: Success Stories and Challenges |
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| Speaker | Dr. Ngoc Linh Nguyen |
| Affiliation | Faculty of Materials Science and Engineering, Phenikaa University |
| Date | Tuesday, 27-02-2024 |
| Time | 10:00 AM |
| Location | Room 312A, 10 Dao Tan Street, Ba Dinh, Hanoi |
| Abstract | Computational simulations employing Density Functional Theory (DFT) have emerged as a successful approach for understanding, designing, and engineering materials. This theory provides quantum-related insights into the microscopic properties of materials, bolstering experimental efforts. In this talk, I will present our recent work involving the application of DFT to simulate the thermodynamic, dynamic, and electronic properties of native defects formed in certain oxide semiconductors such as Zn2SnO4 [1], ZnO [2] and TiO2 [3], both in the bulk and on the surfaces. The simulations will elucidate how these defects alter the material's properties, including charge carrier concentrations, material band gap, and optical spectra. Specifically, I will address the limitations of standard DFT approximations in describing these quantities and discuss how we have addressed them through recent developed Koopmans-compliance functionals [4,5], which have been recently undertaken in our group. |
| Host person | Trần Minh Tiến |