Electronic structures at the interface between LiNbO3 and the metal electrodes: first-principles calculation

Hao Wang; Yunxia Liao; Yue Liu; Yanshuai Li; Lin Yang; Xianggang Wei; Wenlong Shang; Kun Ye; Wenjing Hou

doi:10.1080/00150193.2021.1991212

Electronic structures at the interface between LiNbO₃ and the metal electrodes: first-principles calculation

Hao Wang, Yunxia Liao, Yue Liu^*, Yanshuai Li, Lin Yang, Xianggang Wei, Wenlong Shang, Kun Ye, Wenjing Hou

^*Corresponding author for this work

Liaoning Technical University

Research output: Contribution to journal › Article › peer-review

Abstract

In this paper, iterative optimization is carried out within the allowable range of mismatch of the crystal lattice, and the density of states, energy band, differential charge density and effective mass of the cell-electrode interface are calculated and analyzed. It is proposed to improve the application of ferroelectric LiNbO₃-based electric-optic modulators with a better choice of electrodes, and can provide a carrier-transfer basis for the ferroelectric materials. And the calculation of the interface offered selection for the new materials electrode, to improve the efficiency in the electric-optic transfer and the storage efficiency in the future.

Original language	English
Pages (from-to)	52-61
Number of pages	10
Journal	Ferroelectrics
Volume	585
Issue number	1
DOIs	https://doi.org/10.1080/00150193.2021.1991212
Publication status	Published - 2021
Externally published	Yes

Keywords

effective mass
ferroelectrics
First principles
interface
metal electrodes

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10.1080/00150193.2021.1991212

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abstract = "In this paper, iterative optimization is carried out within the allowable range of mismatch of the crystal lattice, and the density of states, energy band, differential charge density and effective mass of the cell-electrode interface are calculated and analyzed. It is proposed to improve the application of ferroelectric LiNbO3-based electric-optic modulators with a better choice of electrodes, and can provide a carrier-transfer basis for the ferroelectric materials. And the calculation of the interface offered selection for the new materials electrode, to improve the efficiency in the electric-optic transfer and the storage efficiency in the future.",

keywords = "effective mass, ferroelectrics, First principles, interface, metal electrodes",

author = "Hao Wang and Yunxia Liao and Yue Liu and Yanshuai Li and Lin Yang and Xianggang Wei and Wenlong Shang and Kun Ye and Wenjing Hou",

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year = "2021",

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T1 - Electronic structures at the interface between LiNbO3 and the metal electrodes

T2 - first-principles calculation

AU - Wang, Hao

AU - Liao, Yunxia

AU - Liu, Yue

AU - Li, Yanshuai

AU - Yang, Lin

AU - Wei, Xianggang

AU - Shang, Wenlong

AU - Ye, Kun

AU - Hou, Wenjing

PY - 2021

Y1 - 2021

N2 - In this paper, iterative optimization is carried out within the allowable range of mismatch of the crystal lattice, and the density of states, energy band, differential charge density and effective mass of the cell-electrode interface are calculated and analyzed. It is proposed to improve the application of ferroelectric LiNbO3-based electric-optic modulators with a better choice of electrodes, and can provide a carrier-transfer basis for the ferroelectric materials. And the calculation of the interface offered selection for the new materials electrode, to improve the efficiency in the electric-optic transfer and the storage efficiency in the future.

AB - In this paper, iterative optimization is carried out within the allowable range of mismatch of the crystal lattice, and the density of states, energy band, differential charge density and effective mass of the cell-electrode interface are calculated and analyzed. It is proposed to improve the application of ferroelectric LiNbO3-based electric-optic modulators with a better choice of electrodes, and can provide a carrier-transfer basis for the ferroelectric materials. And the calculation of the interface offered selection for the new materials electrode, to improve the efficiency in the electric-optic transfer and the storage efficiency in the future.

KW - effective mass

KW - ferroelectrics

KW - First principles

KW - interface

KW - metal electrodes

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DO - 10.1080/00150193.2021.1991212

M3 - Article

AN - SCOPUS:85121760345

SN - 0015-0193

VL - 585

SP - 52

EP - 61

JO - Ferroelectrics

JF - Ferroelectrics

IS - 1

ER -

Electronic structures at the interface between LiNbO₃ and the metal electrodes: first-principles calculation

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Keywords

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