Electronic and excitonic properties of two-dimensional and bulk InN crystals
Journal article, 2017
Motivated by potential extensive applications in nanoelectronics devices of III-Vmaterials, we calculate the structural and optoelectronic properties of two-dimensional (2D) InN as well as its three-dimensional (3D) counterparts by using density functional theory (DFT). Compared with the 3D form, the In-N bonding in the 2D InN layer is stronger in terms of the shorter bond length, and the formation of the 2D one is higher in terms of the lower cohesive energy. The bandgap of monolayer InN is 0.31 eV at PBE level and 2.02 eV at GW(0) level. By many-body GW(0) and BSE within RPA calculations, monolayer InN presents an exciton binding energy of 0.12 eV. The fundamental bandgap increases along with layer reduction and is converted from direct (0.7-0.9 eV) in bulk InN to indirect (2.02 eV) in monolayer InN. Under biaxial compressive strain, the bandgap of 2D-InN can be further tuned from indirect to direct.
Augmented-Wave
Energy
Excitations
III-V Nitrides
Fundamental-Band Gap
Films
Generalized Gradient Approximation
Method
Author
D. Liang
Beijing University of Posts and Telecommunications
R. G. Quhe
Beijing University of Posts and Telecommunications
Y. J. Chen
Beijing University of Posts and Telecommunications
L. Wu
Beijing University of Posts and Telecommunications
Q. Wang
Beijing University of Posts and Telecommunications
P. F. Guan
Beijing Computational Science Research Center
Shu Min Wang
Chalmers, Microtechnology and Nanoscience (MC2), Photonics
P. F. Lu
Shanghai Institute of Microsystem and Information Technology Chinese Academy of Sciences
Beijing University of Posts and Telecommunications
RSC Advances
2046-2069 (ISSN)
Vol. 7 67 42455-42461Subject Categories (SSIF 2011)
Electrical Engineering, Electronic Engineering, Information Engineering
DOI
10.1039/c7ra07640a