High performance of hot-carrier generation, transport and injection in TiN/TiO<sub>2</sub> junction

doi:10.1007/s11467-022-1171-4

Front. Phys.

2022, Vol. 17

Issue (5) : 53509 https://doi.org/10.1007/s11467-022-1171-4

RESEARCH ARTICLE

High performance of hot-carrier generation, transport and injection in TiN/TiO₂ junction

Tingting Liu^1,², Qianjun Wang³, Cheng Zhang^1,², Xiaofeng Li^1,²(

), Jun Hu^3,⁴(

)

¹. School of Optoelectronic Science and Engineering & Collaborative Innovation Center of Suzhou Nano Science and Technology, Soochow University, Suzhou 215006, China
². Key Lab of Advanced Optical Manufacturing Technologies of Jiangsu Province & Key Lab of Modern Optical Technologies of Education Ministry of China, Soochow University, Suzhou 215006, China
³. School of Physical Science and Technology, Soochow University, Suzhou 215006, China
⁴. School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

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Abstract

Improving the performance of generation, transport and injection of hot carriers within metal/semiconductor junctions is critical for promoting the hot-carrier applications. However, the conversion efficiency of hot carriers in the commonly used noble metals (e.g., Au) is extremely low. Herein, through a systematic study by first-principles calculation and Monte Carlo simulation, we show that TiN might be a promising plasmonic material for high-efficiency hot-carrier applications. Compared with Au, TiN shows obvious advantages in the generation (high density of low-energy hot electrons) and transport (long lifetime and mean free path) of hot carriers. We further performed a device-oriented study, which reveals that high hot-carrier injection efficiency can be achieved in core/shell cylindrical TiN/TiO₂ junctions. Our findings provide a deep insight into the intrinsic processes of hot-carrier generation, transport and injection, which is helpful for the development of hot-carrier devices and applications.

Keywords metal/semiconductor junction plasmonic material hot-carrier generation lifetime and mean free path injection efficiency

Corresponding Author(s): Xiaofeng Li,Jun Hu

Issue Date: 04 July 2022

Cite this article:

Tingting Liu,Qianjun Wang,Cheng Zhang, et al. High performance of hot-carrier generation, transport and injection in TiN/TiO₂ junction[J]. Front. Phys. , 2022, 17(5): 53509.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-022-1171-4
https://academic.hep.com.cn/fop/EN/Y2022/V17/I5/53509

Fig.1 (a, b) Atomic structures of Au and TiN. (c) The Brillouin zone. The red lines denote the path for the band structure. (d) Schematic energy diagram of the hybridization between the Ti-3d and N-2p orbitals due to the crystal field splitting (CFS) in the octahedron symmetry as indicated in (b).

Fig.2 Band structures of Au (upper panels) and TiN (lower panels). The different colors and sizes of circles in (b), (c), (e) and (f) indicate the weights of different atomic orbitals. The color bar in (d) indicates the weights of Ti and N atoms.

Fig.3 (a, b) Projected densities of states of Au and TiN, respectively. The insets are the corresponding Fermi surfaces. (c) Imaginary part of dielectric function for the direct electric dipole transition. The inset highlights the areas where the peaks “A”, “B” and “C” mostly originate from.

Fig.4 Relative probability of hot-carrier generation as a function of hot-carrier energy under different incident photon energy h

ν

. (a/c) and (b/d) From indirect and direct transitions in Au/Ti, respectively. The Fermi level is set to zero energy. The shadow area denotes the band gap of TiO₂.

Fig.5 Imaginary part of quasiparticle self-energy, lifetime and mean free path of hot carriers from electron-electron and electron−phonon scatterings in Au (upper panels) and TiN (lower panels).

Fig.6 Injection efficiency of hot electrons as a function of incident photon energy

h ν

in Au/TiO₂ and TiN/TiO₂ junctions. The insets depict the structures of the junctions: planar bilayer, planar sandwich trilayer, and core/shell cylinder. t denotes the thickness or diameter of Au and TiN.

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