@inbook{460afdfb2937457c80ad8b1d1b8d667f,
title = "Atomistic analysis of localisation and band mixing effects in Ge1-x(C,Sn)x group-IV alloys",
abstract = "We present a theoretical analysis of the electronic structure of the group-IV alloys Ge1-x(C,Sn)x. Our analysis is based on a semi-empirical tight-binding model, parametrised via hybrid density functional theory calculations. Using atomistic alloy supercell calculations we identify and quantify the respective roles played by C-related localised impurity states and Sn-induced band mixing in determining the nature of the indirect- to direct-gap transition in Ge1-xCx and Ge1-x Snx. For exemplar calculations on 64-atom Ge63(CSn)1(x=1.56\%) supercells we derive and parametrise model Hamiltonians which provide quantitative and physically transparent descriptions of these localisation and band mixing mechanisms, and comment on the implications of the Ge1-x(C2Sn)x alloy band structure for technologically relevant material properties.",
author = "Broderick, \{Christopher A.\} and Dunne, \{Michael D.\} and Tanner, \{Daniel S.P.\} and Kirwanv, \{Amy C.\} and O'Halloranl, \{Edmond J.\} and Stefan Schulz and O'Reilly, \{Eoin P.\}",
note = "Publisher Copyright: {\textcopyright} 2018 IEEE.; 18th International Conference on Nanotechnology, NANO 2018 ; Conference date: 23-07-2018 Through 26-07-2018",
year = "2018",
month = jul,
day = "2",
doi = "10.1109/NANO.2018.8626255",
language = "English",
series = "Proceedings of the IEEE Conference on Nanotechnology",
publisher = "IEEE Computer Society",
booktitle = "18th International Conference on Nanotechnology, NANO 2018",
address = "United States",
}