The influence of Ca doping in Bi2O2Se: A first-principles investigation

Xuyang Zhang; Nannan Han; Changqing Lin; Qilin Wei; Puqin Zhao; Yingchun Cheng; Wei Huang

doi:10.1016/j.commatsci.2020.109684

The influence of Ca doping in Bi₂O₂Se: A first-principles investigation

Xuyang Zhang, Nannan Han, Changqing Lin, Qilin Wei, Puqin Zhao, Yingchun Cheng, Wei Huang

Institute of Flexible Electronics

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

3 Scopus citations

Abstract

Bi₂O₂Se, as a member of bismuth oxychalcogenides, is regarded as a promising candidate for optoelectronic applications, such as phototransistors, photodetectors, pulsed lasers and photodiodes. Throughout the research progress of Bi₂O₂Se, the crystal quality of Bi₂O₂Se plays an important role. Using the first-principles calculations, we study the influence of Ca, one of the most abundant elements on the earth, doping in Bi₂O₂Se. We find that Ca doping is easy in Bi₂O₂Se which further induces substitution point defect Ca_Bi. The presence of Ca_Bi introduces a deep donor level which is favorable for a short carrier lifetime. Thus, Ca doping may be used to improve switching characteristics of Bi₂O₂Se-based diodes and transistors.

Original language	English
Article number	109684
Journal	Computational Materials Science
Volume	179
DOIs	https://doi.org/10.1016/j.commatsci.2020.109684
State	Published - 15 Jun 2020

Keywords

Bismuth oxychalcogenides
Doping
First-principles calculation
Point defects

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10.1016/j.commatsci.2020.109684

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title = "The influence of Ca doping in Bi2O2Se: A first-principles investigation",

abstract = "Bi2O2Se, as a member of bismuth oxychalcogenides, is regarded as a promising candidate for optoelectronic applications, such as phototransistors, photodetectors, pulsed lasers and photodiodes. Throughout the research progress of Bi2O2Se, the crystal quality of Bi2O2Se plays an important role. Using the first-principles calculations, we study the influence of Ca, one of the most abundant elements on the earth, doping in Bi2O2Se. We find that Ca doping is easy in Bi2O2Se which further induces substitution point defect CaBi. The presence of CaBi introduces a deep donor level which is favorable for a short carrier lifetime. Thus, Ca doping may be used to improve switching characteristics of Bi2O2Se-based diodes and transistors.",

keywords = "Bismuth oxychalcogenides, Doping, First-principles calculation, Point defects",

author = "Xuyang Zhang and Nannan Han and Changqing Lin and Qilin Wei and Puqin Zhao and Yingchun Cheng and Wei Huang",

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T1 - The influence of Ca doping in Bi2O2Se

T2 - A first-principles investigation

AU - Zhang, Xuyang

AU - Han, Nannan

AU - Lin, Changqing

AU - Wei, Qilin

AU - Zhao, Puqin

AU - Cheng, Yingchun

AU - Huang, Wei

PY - 2020/6/15

Y1 - 2020/6/15

N2 - Bi2O2Se, as a member of bismuth oxychalcogenides, is regarded as a promising candidate for optoelectronic applications, such as phototransistors, photodetectors, pulsed lasers and photodiodes. Throughout the research progress of Bi2O2Se, the crystal quality of Bi2O2Se plays an important role. Using the first-principles calculations, we study the influence of Ca, one of the most abundant elements on the earth, doping in Bi2O2Se. We find that Ca doping is easy in Bi2O2Se which further induces substitution point defect CaBi. The presence of CaBi introduces a deep donor level which is favorable for a short carrier lifetime. Thus, Ca doping may be used to improve switching characteristics of Bi2O2Se-based diodes and transistors.

AB - Bi2O2Se, as a member of bismuth oxychalcogenides, is regarded as a promising candidate for optoelectronic applications, such as phototransistors, photodetectors, pulsed lasers and photodiodes. Throughout the research progress of Bi2O2Se, the crystal quality of Bi2O2Se plays an important role. Using the first-principles calculations, we study the influence of Ca, one of the most abundant elements on the earth, doping in Bi2O2Se. We find that Ca doping is easy in Bi2O2Se which further induces substitution point defect CaBi. The presence of CaBi introduces a deep donor level which is favorable for a short carrier lifetime. Thus, Ca doping may be used to improve switching characteristics of Bi2O2Se-based diodes and transistors.

KW - Bismuth oxychalcogenides

KW - Doping

KW - First-principles calculation

KW - Point defects

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VL - 179

JO - Computational Materials Science

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The influence of Ca doping in Bi₂O₂Se: A first-principles investigation

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Keywords

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