Germanene on single-layer ZnSe substrate

Germanene on single-layer ZnSe substrate: Novel electronic and optical properties

Ye, H. (TU Delft Electronic Components, Technology and Materials; Chongqing University)
Hu, F.F. (Chongqing University)
Tang, H. (TU Delft Electronic Components, Technology and Materials)
Yang, L.W. (General Research Institute for Nonferrous Metals)
Chen, X.P. (Chongqing University)
Wang, L.G. (General Research Institute for Nonferrous Metals)
Zhang, Kouchi (TU Delft Electronic Components, Technology and Materials)

2018

In this work, the structural, electronic and optical properties of germanene and ZnSe substrate nanocomposites have been investigated using first-principles calculations. We found that the large direct-gap ZnSe semiconductors and zero-gap germanene form a typical orbital hybridization heterostructure with a strong binding energy, which shows a moderate direct band gap of 0.503 eV in the most stable pattern. Furthermore, the heterostructure undergoes semiconductor-to-metal band gap transition when subjected to external out-of-plane electric field. We also found that applying external strain and compressing the interlayer distance are two simple ways of tuning the electronic structure. An unexpected indirect-direct band gap transition is also observed in the AAII pattern via adjusting the interlayer distance. Quite interestingly, the calculated results exhibit that the germanene/ZnSe heterobilayer structure has perfect optical absorption in the solar spectrum as well as the infrared and UV light zones, which is superior to that of the individual ZnSe substrate and germanene. The staggered interfacial gap and tunability of the energy band structure via interlayer distance and external electric field and strain thus make the germanene/ZnSe heterostructure a promising candidate for field effect transistors (FETs) and nanoelectronic applications.

http://resolver.tudelft.nl/uuid:d0fc73d6-3110-45ba-a1d6-cf2f6fa30565

https://doi.org/10.1039/c8cp00870a

2019-06-21

1463-9076

Physical chemistry chemical physics (PCCP), 20 (23), 16067-16076

Accepted author manuscript

Institutional Repository

journal article

© 2018 H. Ye, F.F. Hu, H. Tang, L.W. Yang, X.P. Chen, L.G. Wang, Kouchi Zhang