Geometry and stability of surfaces and interfaces via DFT and atomistic thermodynamics:
- organic films and SAMs
heterostructures - topological insulators
CASE STUDIES
- C Hogan et al.
Temperature driven phase transition at the antimonene/Bi2Se3 van der Waals heterostructure
ACS Nano 13, 10481 (2019)
- G. Bussetti, C. Hogan, et al.
Stable Alignment of Tautomers at Room Temperature in Porphyrin 2D Layers
Adv. Funct. Mater. 24, 958 (2014)
- G. Mattioli, P. Alippi et al.
Interfacial Engineering of P3HT/ZnO Hybrid Solar Cells Using Phthalocyanines: A Joint Theoretical and Experimental Investigation
Adv. Energy Mater. 2014, 4, 1301694
- G. Mattioli et al
Ab Initio Simulations of Interfaces between SAM-Modified Gold Electrodes and n‐Type or p‐Type Organic Semiconductors Based on the Benzothieno-Benzothiophene (BTBT) Architecture
J. Phys. Chem. C 2020, 124, 3601
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