Electron transport, ferroelectric, piezoelectric and optical properties of two-dimensional In 2 Te 3 : a first-principles study

• Published in: Physical chemistry chemical physics : PCCP 2023-11, Vol.25 (42), p.28861-28870
• Main Authors: Pu, Yuanmao, Li, Yumin, Qiu, Zhibin, Zhou, Lang, Fang, Chuanli, Lou, Yaya, Lv, Bing, Wei, Jun, Wang, Wenzhong, Dai, Qingping
• Format: Article
• Language: English
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/D3CP01523H

Two-dimensional (2D) materials have garnered significant interest in the fields of optoelectronics and electronics due to their unique and diverse properties. In this work, the electron transport, ferroelectric, piezoelectric, and optical properties of 2D In 2 Te 3 were systematically investigated using first-principles based on density functional theory. The analysis of the phonon spectrum and elastic modulus of the Born effective criterion indicates that the structure of the novel 2D In 2 Te 3 is dynamically stable. The calculation results show that 2D In 2 Te 3 exhibits a carrier mobility as high as 3680.99 cm 2 V −1 s −1 ( y direction), a high in-plane polarization of 2.428 × 10 −10 C m −1 , and an excellent ferroelectric phase transition barrier (52.847 meV) and piezoelectric properties ( e 11 = 1.52 × 10 −10 C m −1 ). The higher carrier mobility is attributed to the band degeneracy and small carrier effective mass. In addition, biaxial strain is an effective way to modulate the band gap and optical properties of 2D In 2 Te 3 . These properties indicate that 2D In 2 Te 3 is a promising candidate material for flexible electronic devices and ferroelectric photovoltaic devices.