We discuss results of ab initio calculations for Si, Ge, and Si/Ge nanowires and nanocrystals showing that theory can improve the comprehension of the properties of these systems. First, we consider doped and undoped freestanding hydrogenated nanowires and we explore their properties as a function of the size, geometry, and composition. Secondly, we focus the discussion on the electronic properties of matrix embedded Si, Ge, and Si/Ge nanocrystals by pointing out the role played by composition, quantum confinement, and strain. The discussed results show that, for Si/Ge nanowires, the interface between Si and Ge region plays an important role determining, in some case, the formation of a type II band offset, which is essential for photovoltaic applications. Moreover, for Si/Ge core–shell nanowires, it is shown that: i) selective doping results in the formation of hole or electron accumulation, with interesting consequences for the use of these materials in thermoelectrics and ii) through compensated doping, it is possible to tune the optical properties of these systems. For the embedded nanocrystals, the outcomes suggest that Ge nanocrystals can be suitable as optical absorption centers and that Si/Ge nanocrystals, owing to the localization of the band edge states, are interesting for photovoltaic cells.

First Principles Modeling of Si/Ge Nanostructures for Photovoltaic and Optoelectronic Applications / I. Marri, M. Amato, R. Guerra, S. Ossicini. - In: PHYSICA STATUS SOLIDI. B, BASIC RESEARCH. - ISSN 1521-3951. - 255:10(2018 Oct). [10.1002/pssb.201700627]

First Principles Modeling of Si/Ge Nanostructures for Photovoltaic and Optoelectronic Applications

R. Guerra
Penultimo
;
2018

Abstract

We discuss results of ab initio calculations for Si, Ge, and Si/Ge nanowires and nanocrystals showing that theory can improve the comprehension of the properties of these systems. First, we consider doped and undoped freestanding hydrogenated nanowires and we explore their properties as a function of the size, geometry, and composition. Secondly, we focus the discussion on the electronic properties of matrix embedded Si, Ge, and Si/Ge nanocrystals by pointing out the role played by composition, quantum confinement, and strain. The discussed results show that, for Si/Ge nanowires, the interface between Si and Ge region plays an important role determining, in some case, the formation of a type II band offset, which is essential for photovoltaic applications. Moreover, for Si/Ge core–shell nanowires, it is shown that: i) selective doping results in the formation of hole or electron accumulation, with interesting consequences for the use of these materials in thermoelectrics and ii) through compensated doping, it is possible to tune the optical properties of these systems. For the embedded nanocrystals, the outcomes suggest that Ge nanocrystals can be suitable as optical absorption centers and that Si/Ge nanocrystals, owing to the localization of the band edge states, are interesting for photovoltaic cells.
ab initio calculations; germanium; nanocrystals; nanowires; silicon
Settore FIS/03 - Fisica della Materia
19-feb-2018
Article (author)
File in questo prodotto:
File Dimensione Formato  
PSSb_2018_1700627.pdf

accesso riservato

Tipologia: Publisher's version/PDF
Dimensione 2.2 MB
Formato Adobe PDF
2.2 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/709469
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 2
  • ???jsp.display-item.citation.isi??? 2
social impact