Integrated xTB and simplified Tamm–Dancoff analysis of composition-dependent electronic structure in GaInZnP/ZnSeyS1-y core/shell quantum dots with DFT and TDDFPT benchmarking
Oluwasesan Adegoke, Ojodomo J Achadu · 2026
Read Integrated xTB and simplified Tamm–Dancoff analysis of composition-dependent electronic structure in GaInZnP/ZnSeyS1-y core/shell quantum dots with DFT and TDDFPT benchmarking by Oluwasesan Adegoke, Ojodomo J Achadu (2026) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/pmc-13156133.txt.
Description
Oluwasesan Adegoke and Ojodomo J Achadu modeled how changing the shell recipe of tiny semiconductor crystals shifts their electronic and optical behavior, in a study published in 2026. These core-shell quantum dots are tuned for displays and sensors by swapping sulfur for selenium in the shell, step by step.
Using fast approximate quantum methods, checked against heavier standard ones, the team followed five shell mixes. Stability favored sulfur-rich shells, but the trends were not smooth: one mix, three quarters selenium, stood out with a sharp reorganization of the outer electron states. Energy gaps and light absorption also moved in bends rather than straight lines, a pattern the heavy methods confirmed in shape if not exact size. The work warns designers that alloy tuning is nonlinear.
Catalog record
| CREATOR | Oluwasesan Adegoke, Ojodomo J Achadu |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 53 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |