Jiang Shujuan, Yin Huabing, Zheng Guang-Ping
Department of Mechanical Engineering, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong 999077, China.
Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, China.
Nanoscale. 2022 Aug 11;14(31):11369-11377. doi: 10.1039/d2nr02821b.
Two-dimensional (2D) materials with excellent properties are emerging as promising candidates in electronics and spintronics. In this work, a novel GaOCl monolayer is proposed and studied systematically based on first-principles calculations. With excellent thermal and dynamic stability at room temperature, its wide direct bandgap (4.46 eV) can be further modulated under applied strains. The 2D semiconductor exhibits high mechanical flexibility, and anisotropy in Poisson's ratio and carrier mobilities, endowing it with a broad spectrum of electronic and optoelectronic applications. More importantly, the GaOCl monolayer has spontaneous magnetization induced by hole doping and shows outstanding multidirectional piezoelectricity, which are comparable with those of either magnetic or piezoelectric 2D materials. Our calculations indicate that the GaOCl monolayer with wide bandgaps and tunable piezoelectricity and ferromagnetism could be promising for applications in multifunctional integrated nano-devices with high performance.
具有优异性能的二维（2D）材料正在成为电子学和自旋电子学领域中很有前景的候选材料。在这项工作中，基于第一性原理计算，提出并系统研究了一种新型的GaOCl单层。它在室温下具有出色的热稳定性和动态稳定性，其宽直接带隙（4.46 eV）在施加应变时可以进一步调制。这种二维半导体表现出高机械柔韧性，以及泊松比和载流子迁移率的各向异性，使其具有广泛的电子和光电子应用。更重要的是，GaOCl单层具有由空穴掺杂诱导的自发磁化，并表现出出色的多向压电性，这与磁性或压电二维材料相当。我们的计算表明，具有宽带隙以及可调压电性和铁磁性的GaOCl单层在高性能多功能集成纳米器件应用中可能很有前景。
