دورية
Asymmetric Band Alignments and Remark Defect Tolerability at the Interface of High-kDielectric Sb2O3and 2D Semiconductor MoS2
| العنوان: | Asymmetric Band Alignments and Remark Defect Tolerability at the Interface of High-kDielectric Sb2O3and 2D Semiconductor MoS2 |
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| المؤلفون: | Liu, Qin, Zuo, Yang, He, Jingyu, Zeng, Minggang, Yang, Tong, Zhou, Jun, Yang, Yulin, Song, Ting Ting, Wang, Shijie, Yang, Ming |
| المصدر: | The Journal of Physical Chemistry - Part C; 20240101, Issue: Preprints |
| مستخلص: | Inorganic molecule crystal Sb2O3has been identified as a promising high-kdielectric for direct integration with the two-dimensional (2D) semiconductor MoS2. However, a comprehensive understanding of their interface remains elusive, impeding their applications in high-performance 2D electronics. In this study, we elucidate the interfacial interaction, and electronic and defect properties of the Sb2O3/monolayer MoS2interface using in-depth first-principles calculations. We find that a high-performance quasi-van der Waals interface can be formed between Sb2O3and monolayer MoS2, as evidenced by weak interfacial interaction, a dangling-bond-free interface, insignificant electron–hole puddle redistribution, and the preserved semiconducting properties of monolayer MoS2. Notably, the interface exhibits a remarkable defect tolerance capability during integration, as Sb2O3cluster vacancies (the dominant defect in Sb2O3) neither introduce midgap states nor significantly affect the interface properties. Besides, our study reveals a strongly asymmetric type-I band alignment at the interface, where the conduction and valence band offsets are predicted to be 1.07 and 0.25 eV at the PBE level, respectively. Our work offers a comprehensive understanding of the quasi-vdW interface between Sb2O3and monolayer MoS2, which could be useful for the development of inorganic molecular crystals as high-kdielectrics for high-performance 2D electronic devices. |
| قاعدة البيانات: | Supplemental Index |
Find this issue from the American Chemical Society | تدمد: | 19327447 19327455 |
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| DOI: | 10.1021/acs.jpcc.4c01323 |