Szczegóły publikacji
Opis bibliograficzny
Polar surface-induced electronic reconstruction and two-dimensional electron gas formation in $CsPbCl_{3}$ and $CsGeCl_{3}$ thin films / Sandra Binek, Anna Jezuita, Iwona GRELOWSKA, Malgorzata Makowska-Janusik // Physica . B, Condensed Matter ; ISSN 0921-4526. — 2026 — vol. 741 art. no. 419211, s. 1-12. — Bibliogr. s. 11-12, Abstr. — Publikacja dostępna online od: 2026-08-13
Autorzy (4)
- Binek Sandra
- Jezuita Anna
- AGHGrelowska Iwona
- Makowska-Janusik Małgorzata
Słowa kluczowe
Dane bibliometryczne
| ID BaDAP | 170575 |
|---|---|
| Data dodania do BaDAP | 2026-10-15 |
| Tekst źródłowy | URL |
| DOI | 10.1016/j.physb.2026.419211 |
| Rok publikacji | 2026 |
| Typ publikacji | artykuł w czasopiśmie |
| Otwarty dostęp |  |
| Czasopismo/seria | Physica, B, Condensed Matter |
Abstract
This study presents a comprehensive first-principles investigation of the structural and electronic properties of cubic halide perovskites CsPbCl3 and CsGeCl3 in both bulk and thin film geometries. Density Functional Theory calculations within the PBE framework, augmented by Hubbard U corrections, are employed to account for correlation effects and to improve the description of the electronic structure in reduced dimensions. Particular attention is devoted to the influence of film thickness and surface orientation on the evolution of the electronic band structure. While thin films terminated along the non-polar (100) direction preserve a semiconducting character, a qualitatively different behavior is observed for polar (110)-oriented films. In this case, a progressive bandgap narrowing with increasing thickness is found, ultimately leading to a metallic state. This transition is attributed to an electronic reconstruction driven by the polar catastrophe mechanism, in which the buildup of an internal electrostatic potential across the polar slab is compensated by charge transfer to the surface, resulting in the formation of a two-dimensional electron gas (2DEG). The emergence of metallic surface states and 2DEG is more pronounced in CsPbCl3 than in CsGeCl3, reflecting the stronger relativistic effects and enhanced band-edge renormalization associated with Pb. These results demonstrate that the electronic properties of halide perovskite thin films can be effectively tuned through surface polarity, dimensional confinement, and lattice relaxation, providing fundamental insight into the design of perovskite-based low-dimensional electronic and optoelectronic devices.