Peng Yi, Tian Hongyan, Yao Mingjia, Li Xuli, Tang Xinyi, Jiao Ju, Zhu Qianqian, Cao Juexian
Microelectronics and Optoelectronics Technology Key Laboratory of Hunan Higher Education, School of Physics and Electronic Electrical Engineering, Xiangnan University, Chenzhou, 423000, People's Republic of China.
School of Physics and Electronic-Electrical Engineering, Xiangnan University, Chenzhou, 423000, People's Republic of China.
Sci Rep. 2024 Sep 29;14(1):22548. doi: 10.1038/s41598-024-74256-0.
The recently synthesized monolayer MoSiN (Science 2020, 369, 367) exhibits exceptional environmental stability, a moderate band gap, and excellent mechanical properties, presenting exciting opportunities for the exploration of two-dimensional (2D) MXZ materials. However, the low carrier mobility of α-phase MoSiN significantly limits its potential applications in field-effect transistor (FET) devices. In this study, we systematically investigate the structural stability, elastic properties, and carrier mobility of a novel family of β-phase MXN (M = Mo, W; X = Si, Ge) monolayers through first-principles calculations. Our findings reveal that these β-phase MXN monolayers demonstrate remarkable dynamic, thermal, and mechanical stability. Specifically, we identify the MoSiN, MoGeN, WSiN, and WGeN monolayers as semiconductors with band gaps of 2.70 eV, 1.57 eV, 3.12 eV, and 1.93 eV, respectively, as calculated using the HSE06 functional. Moreover, the MXN monolayers exhibit significant elastic anisotropy, characterized by high ideal tensile strengths and a critical tensile strain exceeding 25%. Notably, the WGeN monolayer displays exceptional anisotropic in-plane charge transport, achieving mobility levels of up to 10 cmVS, surpassing those of the α-phase MXN monolayers. These novel ternary monolayer structures have the potential to broaden the 2D MXZ material family and emerge as promising candidates for applications in field-effect transistors.
最近合成的单层MoSiN（《科学》，2020年，第369卷，第367页）具有出色的环境稳定性、适中的带隙和优异的机械性能，为二维（2D）MXZ材料的探索提供了令人兴奋的机会。然而，α相MoSiN的低载流子迁移率显著限制了其在场效应晶体管（FET）器件中的潜在应用。在本研究中，我们通过第一性原理计算系统地研究了新型β相MXN（M = Mo、W；X = Si、Ge）单层的结构稳定性、弹性性能和载流子迁移率。我们的研究结果表明，这些β相MXN单层表现出显著的动态、热和机械稳定性。具体而言，我们确定MoSiN、MoGeN、WSiN和WGeN单层为半导体，使用HSE06泛函计算得到的带隙分别为2.70 eV、1.57 eV、3.12 eV和1.93 eV。此外，MXN单层表现出显著的弹性各向异性，其特征是具有高的理想拉伸强度和超过25%的临界拉伸应变。值得注意的是，WGeN单层表现出优异的面内各向异性电荷传输，迁移率高达10 cmVS，超过了α相MXN单层。这些新型三元单层结构有潜力拓宽2D MXZ材料家族，并成为场效应晶体管应用中有前景的候选材料。
