Electronic and excitonic properties of two-dimensional and bulk InN crystals
Artikel i vetenskaplig tidskrift, 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.

Fundamental-Band Gap

Films

Generalized Gradient Approximation

Method

III-V Nitrides

Energy

Augmented-Wave

Excitations

Författare

D. Liang

Beijing University of Posts and Telecommunications (BUPT)

R. G. Quhe

Beijing University of Posts and Telecommunications (BUPT)

Y. J. Chen

Beijing University of Posts and Telecommunications (BUPT)

L. Wu

Beijing University of Posts and Telecommunications (BUPT)

Q. Wang

Beijing University of Posts and Telecommunications (BUPT)

P. F. Guan

Beijing Computational Science Research Center

Shu Min Wang

Chalmers, Mikroteknologi och nanovetenskap (MC2), Fotonik

P. F. Lu

Beijing University of Posts and Telecommunications (BUPT)

Chinese Academy of Sciences

RSC Advances

2046-2069 (ISSN)

Vol. 7 67 42455-42461

Ämneskategorier

Elektroteknik och elektronik

DOI

10.1039/c7ra07640a

Mer information

Senast uppdaterat

2018-05-23