HfSe2 monolayer stability tuning by strain and charge doping

Shujing Li; Mei Zhou; Xiaohui Wang; Fawei Zheng; Xiaohong Shao; Ping Zhang

doi:10.1016/j.physleta.2020.126534

HfSe₂ monolayer stability tuning by strain and charge doping

Shujing Li, Mei Zhou, Xiaohui Wang, Fawei Zheng^*, Xiaohong Shao, Ping Zhang

^*Corresponding author for this work

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

11 Citations (Scopus)

Abstract

Strain and charge doping are the effective ways to modulate the electronic and phonon properties of materials. The effects of biaxial tensile strains and charge dopings on the stabilities of HfSe₂ monolayer have been systematically investigated using first-principles methods. Its two-dimensional Young's modulus is only 65.4 N/m, and it is easy to be stretched. When the tensile strain is applied on HfSe₂ monolayer, two of its phonon modes soften with one frequency decreasing to zero at critical strain. Our results show that electron and hole dopings could suppress the softening of phonon modes, and significantly enhance the ideal strength by 28% and 36%, respectively. The calculations for electronic structures and phonon dispersions provide the theoretical references for future nano-device designing.

Original language	English
Article number	126534
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	384
Issue number	23
DOIs	https://doi.org/10.1016/j.physleta.2020.126534
Publication status	Published - 17 Aug 2020
Externally published	Yes

Keywords

Charge doping
Density functional theory
Phonon dispersions
Stability
Strain

Access to Document

10.1016/j.physleta.2020.126534

Cite this

Li, S., Zhou, M., Wang, X., Zheng, F., Shao, X., & Zhang, P. (2020). HfSe₂ monolayer stability tuning by strain and charge doping. Physics Letters, Section A: General, Atomic and Solid State Physics, 384(23), Article 126534. https://doi.org/10.1016/j.physleta.2020.126534

@article{50d398bbf6764d6da1b0f2ca21ac85a2,

title = "HfSe2 monolayer stability tuning by strain and charge doping",

abstract = "Strain and charge doping are the effective ways to modulate the electronic and phonon properties of materials. The effects of biaxial tensile strains and charge dopings on the stabilities of HfSe2 monolayer have been systematically investigated using first-principles methods. Its two-dimensional Young's modulus is only 65.4 N/m, and it is easy to be stretched. When the tensile strain is applied on HfSe2 monolayer, two of its phonon modes soften with one frequency decreasing to zero at critical strain. Our results show that electron and hole dopings could suppress the softening of phonon modes, and significantly enhance the ideal strength by 28% and 36%, respectively. The calculations for electronic structures and phonon dispersions provide the theoretical references for future nano-device designing.",

keywords = "Charge doping, Density functional theory, Phonon dispersions, Stability, Strain",

author = "Shujing Li and Mei Zhou and Xiaohui Wang and Fawei Zheng and Xiaohong Shao and Ping Zhang",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2020",

month = aug,

day = "17",

doi = "10.1016/j.physleta.2020.126534",

language = "English",

volume = "384",

journal = "Physics Letters, Section A: General, Atomic and Solid State Physics",

issn = "0375-9601",

publisher = "Elsevier B.V.",

number = "23",

}

TY - JOUR

T1 - HfSe2 monolayer stability tuning by strain and charge doping

AU - Li, Shujing

AU - Zhou, Mei

AU - Wang, Xiaohui

AU - Zheng, Fawei

AU - Shao, Xiaohong

AU - Zhang, Ping

PY - 2020/8/17

Y1 - 2020/8/17

N2 - Strain and charge doping are the effective ways to modulate the electronic and phonon properties of materials. The effects of biaxial tensile strains and charge dopings on the stabilities of HfSe2 monolayer have been systematically investigated using first-principles methods. Its two-dimensional Young's modulus is only 65.4 N/m, and it is easy to be stretched. When the tensile strain is applied on HfSe2 monolayer, two of its phonon modes soften with one frequency decreasing to zero at critical strain. Our results show that electron and hole dopings could suppress the softening of phonon modes, and significantly enhance the ideal strength by 28% and 36%, respectively. The calculations for electronic structures and phonon dispersions provide the theoretical references for future nano-device designing.

AB - Strain and charge doping are the effective ways to modulate the electronic and phonon properties of materials. The effects of biaxial tensile strains and charge dopings on the stabilities of HfSe2 monolayer have been systematically investigated using first-principles methods. Its two-dimensional Young's modulus is only 65.4 N/m, and it is easy to be stretched. When the tensile strain is applied on HfSe2 monolayer, two of its phonon modes soften with one frequency decreasing to zero at critical strain. Our results show that electron and hole dopings could suppress the softening of phonon modes, and significantly enhance the ideal strength by 28% and 36%, respectively. The calculations for electronic structures and phonon dispersions provide the theoretical references for future nano-device designing.

KW - Charge doping

KW - Density functional theory

KW - Phonon dispersions

KW - Stability

KW - Strain

UR - http://www.scopus.com/inward/record.url?scp=85084702063&partnerID=8YFLogxK

U2 - 10.1016/j.physleta.2020.126534

DO - 10.1016/j.physleta.2020.126534

M3 - Article

AN - SCOPUS:85084702063

SN - 0375-9601

VL - 384

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 23

M1 - 126534

ER -

HfSe₂ monolayer stability tuning by strain and charge doping

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this