Research Topic

Oxides, Insulators, Semiconductors

Oxides, Insulators, Semiconductors

III-Nitride alloys such as InN, GaN, and AlN dominate the optoelectronics industry with applications in light emitting devices (LED), laser diodes (LD), and power electronics and constitute one of the most important semiconducting materials nowadays. In this project the bulk thermodynamics of these alloys are investigated.

Phase diagram of III-Nitride ternary alloys

III-Nitride alloys such as InN, GaN, and AlN dominate the optoelectronics industry with applications in light emitting devices (LED), laser diodes (LD), and power electronics and constitute one of the most important semiconducting materials nowadays. In this project the bulk thermodynamics of these alloys are investigated. [more]
The energetics as well as atomistic mechanisms underlying the segregation of impurities at Si grain boundaries (GB) and GB junctions have been investigated.

Asymmetric Line Segregation at Faceted Si Grain Boundaries

The energetics as well as atomistic mechanisms underlying the segregation of impurities at Si grain boundaries (GB) and GB junctions have been investigated. [more]
We have extended the sxdefectalign correction scheme to account for charged defects located at surfaces or interfaces. The scheme allows to extrapolate the formation energy of the defect from very small supercells, even if artificial fields in the calculation are sizeable.

Surface and interface charge corrections

We have extended the sxdefectalign correction scheme to account for charged defects located at surfaces or interfaces. The scheme allows to extrapolate the formation energy of the defect from very small supercells, even if artificial fields in the calculation are sizeable. [more]
Solid-liquid interfaces are at the heart of many problems of practical importance, such as water electrolysis and batteries, photo catalytic water splitting, electro-catalysis, or corrosion. Understanding the structures forming at surfaces of solids immersed in an aqueous electrolyte is, therefore, of particularly high interest. In this project, we investigate the role the liquid environment plays in shaping such structures. We show that solvation effects are highly selective, having little effect on surfaces with metallic character, but largely stabilizing semiconducting structures, particularly those that experience a high electrostatic penalty in vacuum.

Selectivity of solvent induced stabilisation of polar oxide surfaces

Solid-liquid interfaces are at the heart of many problems of practical importance, such as water electrolysis and batteries, photo catalytic water splitting, electro-catalysis, or corrosion. Understanding the structures forming at surfaces of solids immersed in an aqueous electrolyte is, therefore, of particularly high interest. In this project, we investigate the role the liquid environment plays in shaping such structures. We show that solvation effects are highly selective, having little effect on surfaces with metallic character, but largely stabilizing semiconducting structures, particularly those that experience a high electrostatic penalty in vacuum.

[more]
 
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