Navid Ishtiaque Ahmed, Subrina Samia
Department of Electrical and Electronic Engineering, Bangladesh University of Engineering and Technology Dhaka 1205 Bangladesh
RSC Adv. 2018 Sep 12;8(55):31690-31699. doi: 10.1039/c8ra06156d. eCollection 2018 Sep 5.
Equilibrium molecular dynamics simulation has been carried out for the thermal transport characterization of nanometer sized carbon and silicon doped stanene nanoribbon (STNR). The thermal conduction properties of doped stanene nanostructures are yet to be explored and hence in this study, we have investigated the impact of carbon and silicon doping concentrations as well as doping patterns namely single doping, double doping and edge doping on the thermal conductivity of nanometer sized zigzag STNR. The room temperature thermal conductivities of 15 nm × 4 nm doped zigzag STNR at 2% carbon and silicon doping concentration are computed to be 9.31 ± 0.33 W m K and 7.57 ± 0.48 W m K, respectively whereas the thermal conductivity for the pristine STNR of the same dimension is calculated as 1.204 ± 0.21 W m K. We find that the thermal conductivity of both carbon and silicon doped STNR increases with the increasing doping concentration for both carbon and silicon doping. The magnitude of increase in STNR thermal conductivity due to carbon doping has been found to be greater than that of silicon doping. Different doping patterns manifest different degrees of change in doped STNR thermal conductivity. Double doping pattern for both carbon and silicon doping induces the largest extent of enhancement in doped STNR thermal conductivity followed by single doping pattern and edge doping pattern respectively. The temperature and width dependence of doped STNR thermal conductivity has also been studied. For a particular doping concentration, the thermal conductivity of both carbon and silicon doped STNR shows a monotonic decaying trend at elevated temperatures while an opposite pattern is observed for width variation thermal conductivity increases with the increase in ribbon width. Such comprehensive study on doped stanene would encourage further investigation on the proper optimization of thermal transport characteristics of stanene nanostructures and provide deep insight in realizing the potential application of doped STNR in thermoelectric as well as thermal management of stanene based nanoelectronic devices.
已进行平衡分子动力学模拟，以表征纳米尺寸的碳和硅掺杂的锡烯纳米带（STNR）的热输运特性。掺杂锡烯纳米结构的热传导特性尚未得到探索，因此在本研究中，我们研究了碳和硅掺杂浓度以及掺杂模式（即单掺杂、双掺杂和边缘掺杂）对纳米尺寸锯齿形STNR热导率的影响。计算得出，在2%的碳和硅掺杂浓度下，15 nm×4 nm掺杂锯齿形STNR的室温热导率分别为9.31±0.33 W m K和7.57±0.48 W m K，而相同尺寸的原始STNR的热导率计算为1.204±0.21 W m K。我们发现，对于碳和硅掺杂，碳和硅掺杂的STNR的热导率均随掺杂浓度的增加而增加。已发现，由于碳掺杂导致的STNR热导率增加幅度大于硅掺杂。不同的掺杂模式在掺杂STNR热导率上表现出不同程度的变化。碳和硅掺杂的双掺杂模式在掺杂STNR热导率中引起的增强程度最大，其次分别是单掺杂模式和边缘掺杂模式。还研究了掺杂STNR热导率的温度和宽度依赖性。对于特定的掺杂浓度，碳和硅掺杂的STNR的热导率在高温下均呈现单调衰减趋势，而对于宽度变化则观察到相反的模式——热导率随带宽度的增加而增加。对掺杂锡烯的这种全面研究将鼓励进一步研究锡烯纳米结构热输运特性的适当优化，并为实现掺杂STNR在基于锡烯的纳米电子器件的热电以及热管理中的潜在应用提供深入见解。
