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De Novo Simulation of Charge Transport through Organic Single-Carrier Devices
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2021-09-30 , DOI: 10.1021/acs.jctc.1c00584
Simon Kaiser 1 , Naresh B Kotadiya 2 , Roland Rohloff 2 , Artem Fediai 1 , Franz Symalla 3 , Tobias Neumann 3 , Gert-Jan A H Wetzelaer 2 , Paul W M Blom 2 , Wolfgang Wenzel 1
Affiliation  

In amorphous organic semiconductor devices, electrons and holes are transported through layers of small organic molecules or polymers. The overall performance of the device depends both on the material and the device configuration. Measuring a single device configuration requires a large effort of synthesizing the molecules and fabricating the device, rendering the search for promising materials in the vast molecular space both nontrivial and time-consuming. This effort could be greatly reduced by computing the device characteristics from the first principles. Here, we compute transport characteristics of unipolar single-layer devices of prototypical hole- and electron-transporting materials, N,N′-di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (α-NPD) and 2,2′,2″-(1,3,5-benzinetriyl)-tris(1-phenyl-1-H-benzimidazole) (TPBi) using a first-principles multiscale approach that requires only the molecular constituents and the device geometry. This approach of generating a digital twin of the entire device can be extended to multilayer stacks and enables the computer design of materials and devices to facilitate systematic improvement of organic light-emitting diode (OLED) devices.

中文翻译:

通过有机单载流子器件进行电荷传输的从头模拟

在非晶有机半导体器件中,电子和空穴通过有机小分子或聚合物层传输。设备的整体性能取决于材料和设备配置。测量单个设备配置需要花费大量精力来合成分子和制造设备,这使得在广阔的分子空间中寻找有前途的材料既不平凡又耗时。通过根据第一原理计算设备特性,可以大大减少这项工作。在这里,我们计算了原型空穴和电子传输材料N , N '-di(1-naphthyl)- N , N的单极单层器件的传输特性'-二苯基-(1,1'-联苯)-4,4'-二胺(α-NPD)和2,2',2″-(1,3,5-苄基三基)-三(1-苯基-1) - H-苯并咪唑) (TPBi) 使用第一性原理多尺度方法,该方法只需要分子成分和器件几何形状。这种生成整个设备的数字孪生的方法可以扩展到多层堆栈,并使材料和设备的计算机设计能够促进有机发光二极管 (OLED) 设备的系统改进。
更新日期:2021-10-12
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