First-principles theoretical simulations of deep centers in functionalized 2D diamond-like nanosheets
The work, entitled "First-principles theoretical simulations of deep centers in functionalized 2D diamond-like nanosheets", investigates, by means of first-principles simulations — quantum-mechanics-based calculations, such as those of Density Functional Theory (DFT), which describe material properties without empirically adjusted parameters —, the deep centers in functionalized 2D diamond-like nanosheets.
Deep centers are point defects, such as impurities or vacancies, that introduce energy levels within the band gap of materials. In insulating materials, such as diamond, these centers act as color centers: the electronic transitions between these levels interact with light, absorbing and emitting photons at specific wavelengths — which gives color to the crystal and makes them promising platforms for quantum technologies, such as single-photon sources and quantum sensors.
2D diamond-like nanosheets are two-dimensional materials derived from diamond — structures only a few atoms thick that combine the stiffness and properties of diamond with the geometry of a sheet. Functionalization, i.e., decorating these sheets with chemical groups, allows tuning their electronic and structural properties, expanding their potential applications.
Defense Details
- Date: September 17, 2026 (Thursday)
- Time: 2 p.m.
- Location: Main Building, room 2006
- Examining Committee:
- • Prof. Dr. Lucy Vitória Credidio Assali (Advisor) (IFUSP)
- • Prof. Dr. João Francisco Justo Filho (EPUSP)
- • Prof. Dr. Andreia Luisa da Rosa (UFG)