Piezoelectric properties of novel group III-VI TiA2×4 (A = Ga, Al; X = S, Se, Te) monolayers: First-principle calculations

Xiuping Guo; Zujun Li; Junhao Peng; Huafeng Dong; Renhai Wang; Yujue Yang; Fugen Wu

doi:10.1016/j.physleta.2026.131365

Piezoelectric properties of novel group III-VI TiA₂×₄ (A = Ga, Al; X = S, Se, Te) monolayers: First-principle calculations

Xiuping Guo (Co-first Author), Zujun Li (Co-first Author), Junhao Peng, Huafeng Dong, Renhai Wang, Yujue Yang, Fugen Wu^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

Abstract

Two-dimensional piezoelectric materials hold tremendous promise for flexible nanoelectronics, owing to their ultra-thin atomic thickness, outstanding mechanical properties, and excellent tunability. In this study, we employ first-principles calculations to systematically investigate the piezoelectric properties of TiA₂X₄ (A = Ga, Al; X = S, Se, Te) monolayers. Our results reveal that the piezoelectric coefficient d₁₁ of monolayer TiA₂X₄ ranges from 5.04 to 7.33 pm/V, showcasing enhanced piezoelectric performance compared to other two-dimensional materials in the MA₂N₄ family, such as MoSi₂N₄ (d₁₁ = 1.145 pm/V) and TiSi₂N₄ (d₁₁ = 0.831 pm/V). This enhanced piezoelectric response is likely attributed to the relatively low elastic constants of TiA₂X₄. The Young's modulus of the monolayer TiA₂X₄ ranges from 85.4 to 141.76 N/m, suggesting favorable mechanical flexibility. Additionally, we also computed the stability, electronic, and thermodynamics properties of the TiA₂×₄ (A = Ga, Al; X = S, Se, Te) monolayers. These findings provide crucial insights for the design of TiA₂×₄ monolayers for applications in flexible nanoelectronic devices and wearable sensors.

© 2026 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.

Original language	English
Article number	131365
Number of pages	9
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	572
Online published	12 Jan 2026
DOIs	https://doi.org/10.1016/j.physleta.2026.131365
Publication status	Published - 15 Mar 2026
Externally published	Yes

Funding

This work is supported by the National Natural Science Foundation of China (Grants No. 11604056 and 11804057). We thank the Center of Campus Network & Modern Educational Technology, Guangdong University of Technology, Guangdong, China for providing computational resources and technical support for this work.

Research Keywords

2D materials
First-principles calculations
Flexible nanoelectronics
Piezoelectric materials
TiA2×4 (A = Ga, Al
X = S, Se, Te) monolayers

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@article{ad7f1ce34ee345408d3b338c7f888f0c,

title = "Piezoelectric properties of novel group III-VI TiA2×4 (A = Ga, Al; X = S, Se, Te) monolayers: First-principle calculations",

abstract = "Two-dimensional piezoelectric materials hold tremendous promise for flexible nanoelectronics, owing to their ultra-thin atomic thickness, outstanding mechanical properties, and excellent tunability. In this study, we employ first-principles calculations to systematically investigate the piezoelectric properties of TiA₂X₄ (A = Ga, Al; X = S, Se, Te) monolayers. Our results reveal that the piezoelectric coefficient d11 of monolayer TiA₂X₄ ranges from 5.04 to 7.33 pm/V, showcasing enhanced piezoelectric performance compared to other two-dimensional materials in the MA₂N₄ family, such as MoSi₂N₄ (d11 = 1.145 pm/V) and TiSi₂N₄ (d11 = 0.831 pm/V). This enhanced piezoelectric response is likely attributed to the relatively low elastic constants of TiA₂X₄. The Young's modulus of the monolayer TiA₂X₄ ranges from 85.4 to 141.76 N/m, suggesting favorable mechanical flexibility. Additionally, we also computed the stability, electronic, and thermodynamics properties of the TiA2×4 (A = Ga, Al; X = S, Se, Te) monolayers. These findings provide crucial insights for the design of TiA2×4 monolayers for applications in flexible nanoelectronic devices and wearable sensors. {\textcopyright} 2026 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.",

keywords = "2D materials, First-principles calculations, Flexible nanoelectronics, Piezoelectric materials, TiA2×4 (A = Ga, Al, X = S, Se, Te) monolayers",

author = "Xiuping Guo and Zujun Li and Junhao Peng and Huafeng Dong and Renhai Wang and Yujue Yang and Fugen Wu",

year = "2026",

month = mar,

day = "15",

doi = "10.1016/j.physleta.2026.131365",

language = "English",

volume = "572",

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

issn = "0375-9601",

publisher = "Elsevier B.V.",

}

Piezoelectric properties of novel group III-VI TiA₂×₄ (A = Ga, Al; X = S, Se, Te) monolayers: First-principle calculations. / Guo, Xiuping (Co-first Author); Li, Zujun (Co-first Author); Peng, Junhao et al.
In: Physics Letters, Section A: General, Atomic and Solid State Physics, Vol. 572, 131365, 15.03.2026.

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

TY - JOUR

T1 - Piezoelectric properties of novel group III-VI TiA2×4 (A = Ga, Al; X = S, Se, Te) monolayers

T2 - First-principle calculations

AU - Guo, Xiuping

AU - Li, Zujun

AU - Peng, Junhao

AU - Dong, Huafeng

AU - Wang, Renhai

AU - Yang, Yujue

AU - Wu, Fugen

PY - 2026/3/15

Y1 - 2026/3/15

N2 - Two-dimensional piezoelectric materials hold tremendous promise for flexible nanoelectronics, owing to their ultra-thin atomic thickness, outstanding mechanical properties, and excellent tunability. In this study, we employ first-principles calculations to systematically investigate the piezoelectric properties of TiA₂X₄ (A = Ga, Al; X = S, Se, Te) monolayers. Our results reveal that the piezoelectric coefficient d11 of monolayer TiA₂X₄ ranges from 5.04 to 7.33 pm/V, showcasing enhanced piezoelectric performance compared to other two-dimensional materials in the MA₂N₄ family, such as MoSi₂N₄ (d11 = 1.145 pm/V) and TiSi₂N₄ (d11 = 0.831 pm/V). This enhanced piezoelectric response is likely attributed to the relatively low elastic constants of TiA₂X₄. The Young's modulus of the monolayer TiA₂X₄ ranges from 85.4 to 141.76 N/m, suggesting favorable mechanical flexibility. Additionally, we also computed the stability, electronic, and thermodynamics properties of the TiA2×4 (A = Ga, Al; X = S, Se, Te) monolayers. These findings provide crucial insights for the design of TiA2×4 monolayers for applications in flexible nanoelectronic devices and wearable sensors. © 2026 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.

AB - Two-dimensional piezoelectric materials hold tremendous promise for flexible nanoelectronics, owing to their ultra-thin atomic thickness, outstanding mechanical properties, and excellent tunability. In this study, we employ first-principles calculations to systematically investigate the piezoelectric properties of TiA₂X₄ (A = Ga, Al; X = S, Se, Te) monolayers. Our results reveal that the piezoelectric coefficient d11 of monolayer TiA₂X₄ ranges from 5.04 to 7.33 pm/V, showcasing enhanced piezoelectric performance compared to other two-dimensional materials in the MA₂N₄ family, such as MoSi₂N₄ (d11 = 1.145 pm/V) and TiSi₂N₄ (d11 = 0.831 pm/V). This enhanced piezoelectric response is likely attributed to the relatively low elastic constants of TiA₂X₄. The Young's modulus of the monolayer TiA₂X₄ ranges from 85.4 to 141.76 N/m, suggesting favorable mechanical flexibility. Additionally, we also computed the stability, electronic, and thermodynamics properties of the TiA2×4 (A = Ga, Al; X = S, Se, Te) monolayers. These findings provide crucial insights for the design of TiA2×4 monolayers for applications in flexible nanoelectronic devices and wearable sensors. © 2026 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.

KW - 2D materials

KW - First-principles calculations

KW - Flexible nanoelectronics

KW - Piezoelectric materials

KW - TiA2×4 (A = Ga, Al

KW - X = S, Se, Te) monolayers

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U2 - 10.1016/j.physleta.2026.131365

DO - 10.1016/j.physleta.2026.131365

M3 - RGC 21 - Publication in refereed journal

SN - 0375-9601

VL - 572

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

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

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ER -