当前位置: X-MOL 学术Dalton Trans. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
First principles prediction of two-dimensional Janus STiXY2 (X = Si, Ge; Y = N, P, As) materials
Dalton Transactions ( IF 4 ) Pub Date : 2023-05-31 , DOI: 10.1039/d3dt00813d
Zhen Gao 1 , Xin He 1 , Wenzhong Li 1 , Yao He 1 , Kai Xiong 2
Affiliation  

Since the successful experimental synthesis of MoSi2N4, the “MA2Z4 family” has attracted the interest of researchers from many fields due to its excellent physical and chemical properties. In this work, we propose a novel two-dimensional Janus STiXY2 (X = Si, Ge; Y = N, P, As) monolayer using first principles. Under biaxial strain and an applied electric field, we investigate the controllable electronic properties of Janus STiXY2 (X = Si, Ge; Y = N, P, As) structures. Our predictions demonstrate that the 2D STiXY2 materials are structurally and dynamically stable. Using the HSE functional, we show that these 2D STiXY2 materials are indirect semiconductors with band gaps of 0.99, 1.142, 0.834, 1.322, 0.735, and 0.215 eV, respectively. Additionally, we found that, except for the STiXAs2 (X = Si, Ge) monolayer, the influence of biaxial strain on electronic characteristics is significantly greater than that of the applied electric field. Finally, we calculated the carrier mobilities of these Janus structures and found that the STiGeP2 monolayer has the highest electron carrier mobility in the x-direction with 8175.66 cm2 s−1 V−1, while the STiGeAs2 monolayer has the highest electron carrier mobility in the y-direction, 2897.94 cm2 s−1 V−1. They are all larger than those of the experimentally synthesized MoS2 (∼200 cm2 s−1 V−1). The results may provide insights for the study of novel Janus monolayers with potential application in electronic devices.

中文翻译:

二维 Janus STiXY2(X = Si、Ge;Y = N、P、As)材料的第一性原理预测

自从MoSi 2 N 4实验合成成功以来,“MA 2 Z 4家族”以其优异的物理和化学性能引起了多领域研究人员的兴趣。在这项工作中,我们利用第一原理提出了一种新颖的二维 Janus STiXY 2 (X = Si, Ge; Y = N, P, As) 单层。在双轴应变和外加电场下,我们研究了 Janus STiXY 2 (X = Si, Ge; Y = N, P, As) 结构的可控电子特性。我们的预测表明 2D STiXY 2材料在结构和动态上均稳定。使用 HSE 泛函,我们表明这些 2D STiXY 2材料是间接半导体,带隙分别为0.99、1.142、0.834、1.322、0.735和0.215 eV。此外,我们发现,除了STiXAs 2 (X = Si, Ge)单层外,双轴应变对电子特性的影响明显大于外加电场的影响。最后,我们计算了这些Janus结构的载流子迁移率,发现STiGeP 2单层在x方向上具有最高的电子载流子迁移率,为8175.66 cm 2 s -1 V -1,而STiGeAs 2单层具有最高的电子载流子迁移率。y方向的迁移率,2897.94 cm 2s -1 V -1。它们都比实验合成的MoS 2 (∼200 cm 2 s -1 V -1 )大。该结果可能为研究具有电子设备潜在应用潜力的新型 Janus 单分子层的研究提供见解。
更新日期:2023-05-31
down
wechat
bug