New monolayer ternary In-containing sesquichalcogenides BiInSe, SbInSe, BiInTe, and SbInTe with high stability and extraordinary piezoelectric properties

• Published in: Physical chemistry chemical physics : PCCP 2018-07, Vol.2 (28), p.19177-19187
• Main Authors: Yin, Huabing, Zheng, Guang-Ping, Wang, Yuanxu, Yao, Bingjian
• Format: Article
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c8cp02793e

Looking for the high-performance alternatives to conventional lead-containing piezoelectric materials such as lead zirconate titanate (PZT) is absolutely vital for the development of low-dimensional innovative piezoelectric devices. Herein, we present our first-principles calculations on several new monolayers consisting of ternary In-containing sesquichalcogenides, which exhibit high stability and extraordinary piezoelectric properties. Our calculations predict that the in-plane ( d 11 ) and out-of-plane ( d 31 ) piezoelectric coefficients of BiInSe 3 , SbInSe 3 , BiInTe 3 , and SbInTe 3 monolayers are much larger than those of most previously reported two-dimensional (2D) materials and widely studied wurtzite-type bulk piezoelectrics. Very strikingly, BiInTe 3 monolayer possesses a d 11 as high as 362 pm V −1 due to its mechanical flexibility, which is the highest among those reported in 2D materials and for the first time reaches those (∼360 pm V −1 ) in bulk lead-containing piezoelectric materials such as PZT. The theoretical predictions of the giant piezoelectricity in these 2D materials suggest that they have great potentials for the applications in atomically thin lead-free piezoelectric devices such as sensors and energy harvesters. We predicted several novel monolayers consisting of ternary sesquichalcogenides with extraordinary piezoelectric properties, which may be alternatives to the conventional piezoelectric materials such as PZT.