Coexisting Giant Tunable Valley Polarization and Piezoelectric Response in FeO2SiGeN2 Monolayers DOI

Jianke Tian,

Jia Li, Hengbo Liu

et al.

ACS Applied Nano Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 12, 2024

The valley-related multiple Hall effect and piezoelectric response are interesting transport characteristics in low-dimensional systems; however, few studies have reported their coexistence a single system as well coupling relationships. By first-principles calculations, we propose multifunctional Janus semiconductor, i.e., an FeO2SiGeN2 monolayer with large valley polarization of about 120 meV in-plane d11 −0.71–4.03 pm/V. magnetic anisotropy energy can be significantly regulated by the electronic correlation strength strain, which attributed to change competitive relationship respect Fe-3d-resolved brought external regulatory means. Electronic induce phase transitions from ferrovalley quantum anomalous phase, while half-valley metallic state boundary transition generate 100% spin polarization. related mechanism is analyzed based on two-band strained k · p model. presence strain coefficient valleytronic materials makes between charge degrees freedom possible, intrinsic electric field caused provides way realize effect. This work may pave find stimulate further experimental valleytronics piezotronics.

Language: Английский

Strong out-of-plane piezoelectric properties in Janus PdXY (X, Y = O, S, Se, Te; X ≠ Y) monolayers: A first-principles study DOI
Biao Ma, Shouxin Cui, Bao Zhao

et al.

Applied Physics Letters, Journal Year: 2025, Volume and Issue: 126(2)

Published: Jan. 13, 2025

The development of piezoelectric materials is limited by incomplete internal mechanisms and a lack vertical piezoelectricity. This study introduces Janus PdXY (X, Y= O, S, Se, Te; X ≠ Y) monolayers as innovative candidates for superior performance, predicted density functional theory. Our reveals that these possess exceptional in-plane out-of-plane properties, with the coefficient d33 being up to two orders magnitude greater than conventional materials. enhancement attributed electron contributions correlates Bader charge difference electronegativity ratio, which conforms P-R mechanism. Additionally, impact layer thickness on coefficients evaluated. These findings highlight potential advanced nanoscale flexible devices offer valuable insights design transition metal dichalcogenide-based robust

Language: Английский

Citations

2
Vibration Analysis of Hexagonal Boron Nitride under Electric Field via Semiempirical Quantum Mechanical Method DOI
Huihui Pang, Zhuoqun Zheng, Eric Li

et al.

The Journal of Physical Chemistry C, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 16, 2025

The vibrational behavior of micronano structures is crucial for advancing electromechanical systems (MEMS)-like resonators, oscillators, and sensors. Electric fields significantly influence these devices, but classical molecular dynamics (CMD) lacks a mechanism to account the effects on electrons first-principles simulations are constrained by their limited scale. In this study, we employ an extended tight-binding (xTB) semiempirical quantum mechanical method model impact electric relatively large number atoms. We specifically investigate vibration 2D hexagonal boron nitride (h-BN) under field. piezoelectric constants h-BN calculated using xTB compared with density functional theory results. Additionally, compare field forces between atoms derived from (SQMD) CMD simulations. analysis focuses effect natural frequencies. Our findings reveal that considers only force. However, force alone cannot fully replicate h-BN, as also influences bond properties in SQMD. Notably, change initial strain does not affect trend frequency This investigation into vibrations holds significant importance development MEMS.

Language: Английский

Citations

0
Enhanced piezoelectricity in TiSXY monolayers based on electronegative polar moments effect DOI
Dai-Song Tang,

Yu-Qing Luo,

Dan-Yang Zhu

et al.

Applied Physics Letters, Journal Year: 2025, Volume and Issue: 126(6)

Published: Feb. 10, 2025

It is a challenge to find the relationship between microscopic property of atoms in monolayers and macroscopic piezoelectricity monolayer. By first-principles calculation, we not only super-dipole moment (SDM) effect but also electronegative polar moments (EPMs) effect, which can lead remarkable TiSXY monolayers. The SDM EPM effects deepen understanding piezoelectric physical mechanism provide design strategy for ultrathin nano-devices.

Language: Английский

Citations

0
Coexistence of In-Plane and Out-of-Plane Piezoelectricity in Janus WXSiN2 (X = S, Se, Te) Monolayers: Potential Implications for Nanoscale Piezoelectric Devices DOI
Biao Ma, Shouxin Cui, Bao Zhao

et al.

ACS Applied Nano Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 24, 2025

Language: Английский

Citations

0
Coexisting Giant Tunable Valley Polarization and Piezoelectric Response in FeO2SiGeN2 Monolayers DOI

Jianke Tian,

Jia Li, Hengbo Liu

et al.

ACS Applied Nano Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 12, 2024

The valley-related multiple Hall effect and piezoelectric response are interesting transport characteristics in low-dimensional systems; however, few studies have reported their coexistence a single system as well coupling relationships. By first-principles calculations, we propose multifunctional Janus semiconductor, i.e., an FeO2SiGeN2 monolayer with large valley polarization of about 120 meV in-plane d11 −0.71–4.03 pm/V. magnetic anisotropy energy can be significantly regulated by the electronic correlation strength strain, which attributed to change competitive relationship respect Fe-3d-resolved brought external regulatory means. Electronic induce phase transitions from ferrovalley quantum anomalous phase, while half-valley metallic state boundary transition generate 100% spin polarization. related mechanism is analyzed based on two-band strained k · p model. presence strain coefficient valleytronic materials makes between charge degrees freedom possible, intrinsic electric field caused provides way realize effect. This work may pave find stimulate further experimental valleytronics piezotronics.

Language: Английский

Citations

0