Band offsets and stability of BeTe/ZnSe (100) heterojunctions
Fabio Bernardini, Maria Peressi, Vincenzo Fiorentini
Abstract
We present ab-initio studies of band offsets, formation energy, and stability of (100) heterojunctions between (Zn,Be)(Se,Te) zincblende compounds, and in particular of the lattice-matched BeTe/ZnSe interface. Equal band offsets are found at Be/Se and Zn/Te abrupt interfaces, as well as at mixed interfaces, in agreement with the established understanding of band offsets at isovalent heterojunctions. Thermodynamical arguments suggest that islands of non-nominal composition may form at the interface, causing offset variations over about 0.8 eV depending on growth conditions. Our findings reconcile recent experiments on BeTe/ZnSe with the accepted theoretical description.
Create a lesson
Related papers
Role of defect trapping in the enhanced corrosion resistance of Ni-Mo alloys with yttrium and yttrium oxide additions
Jia-Hong Ke, Xinchang Zhang, Jingfan Yang et al.
Graphene-Confined Growth of Few-Layer PtSe2 via One-Step Selenization
Timea Ema Krajčovičová, Peter Kotrusz, Viera Skákalová et al.
DiffGA: Steering Frozen Diffusion Models for Materials Design via Evolutionary Search
Shivang Agarwal, Rodrigo Wang, Kevin Ryczko et al.
EpNet-Si: Atomic Form Factors Learned from Band Structures
Qiang Zhu
Investigation on Thermal Stability of Epi-GeSn Directly on Si (001)
Tharundev V, Dushyant Singh, Vigneshswari SR et al.
Pressure-Driven Evolution of the Physical Properties of Layered Y2GaB and Y2InB MAB Phases: A Comparative First-Principles Study
M. Rabi Us Sani Shapon, Md. Asif Afzal, Jubair Hossan Abir et al.