Polarization Doping in a GaN-InN System-Ab Initio Simulation

Ashfaq Ahmad; Pawel Strak; Pawel Kempisty; Konrad Sakowski; Jacek Piechota; Yoshihiro Kangawa; Izabella Grzegory; Michal Leszczynski; Zbigniew R Zytkiewicz; Grzegorz Muziol; Eva Monroy; Agata Kaminska; Stanislaw Krukowski

doi:10.3390/ma16031227

Polarization Doping in a GaN-InN System-Ab Initio Simulation

Materials (Basel). 2023 Jan 31;16(3):1227. doi: 10.3390/ma16031227.

Authors

Affiliations

¹ Institute of High Pressure Physics, Polish Academy of Sciences, Sokolowska 29/37, 01-142 Warsaw, Poland.
² Research Institute for Applied Mechanics, Kyushu University, Fukuoka 816-8580, Japan.
³ Institute of Applied Mathematics and Mechanics, University of Warsaw, 02-097 Warsaw, Poland.
⁴ Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32/46, 02-668 Warsaw, Poland.
⁵ University Grenoble-Alpes, CEA, Grenoble INP, IRIG, PHELIQS, 17 av. des Martyrs, 38000 Grenoble, France.
⁶ Faculty of Mathematics and Natural Sciences, School of Exact Sciences, Cardinal Stefan Wyszynski University, Dewajtis 5, 01-815 Warsaw, Poland.

Abstract

Polarization doping in a GaN-InN system with a graded composition layer was studied using ab initio simulations. The electric charge volume density in the graded concentration part was determined by spatial potential dependence. The emerging graded polarization charge was determined to show that it could be obtained from a polarization difference and the concentration slope. It was shown that the GaN-InN polarization difference is changed by piezoelectric effects. The polarization difference is in agreement with the earlier obtained data despite the relatively narrow bandgap for the simulated system. The hole generation may be applied in the design of blue and green laser and light-emitting diodes.

Keywords: InGaN; graded layer; nitrides; polarization doping.

Grants and funding

The research was partially supported by the National Science Centre, Poland - grant number 2021/43/B/ST7/03162 and by Poland National Centre for Research and Development (grant number: TECHMATSTRATEG-III/0003/2019-00) and partially by Japan JST CREST (grant number JPMJCR16N2) and by JSPS KAKENHI (grant number JP16H06418). This research was carried out with the support of the Interdisciplinary Centre for Mathematical and Computational Modelling at the University of Warsaw (ICM UW) under grants no GB77-29, GB84-23 and G88-1169. We gratefully acknowledge Poland’s high-performance computing infrastructure PLGrid (HPC Centers: ACK Cyfronet AGH) for providing computer facilities and support within computational grant no. PLG/2022/015976.