A Family of Two-Dimensional Quaternary Compounds A 2 BXY 2 (A = K, Na; B = Li, Na; X = Al, Ga, In; Y = P, As, Sb) for Optoelectronics Applications

• Published in: ACS applied materials & interfaces 2024-12, Vol.16 (50), p.69744
• Main Authors: Peng, Run-Jie, Zhu, Ying, Yuan, Jun-Hui, Xue, Kan-Hao, Wang, Jiafu
• Format: Article
• Language: English
• ISSN: 1944-8252

Expanding material types and developing two-dimensional (2D) semiconductor materials with high performance have been hotspots in the field. In this research, it is found that the 12 existing semiconductors A BXY (A = K, Na; B = Li, Na; X = Al, Ga, In; Y = P, As, Sb) have a pronounced layered structure. We predict their 2D structures and properties, using first-principles calculations. Lower exfoliation energies confirm the feasibility of mechanical exfoliation from their bulk phases and that the 2D structures can be stabilized independently at room temperature. Interestingly, A BXY has an anionic tetrahedral one-dimensional chain or two-dimensional mesh structure of [XY ] composed of elements III-V. All A BXY monolayers exhibit direct or indirect band gap features (0.78-1.94 eV). More encouragingly, the A BXY monolayers possess ultrahigh carrier mobilities (∼10 cm V s ) at room temperature. Furthermore, the results based on the nonequilibrium Green's function indicate that 2D A BXY exhibits a high ON/OFF ratio (∼10 ). To sum up, the A BXY family is an outstanding promising candidate for optoelectronics application.