An Open-Source Multiscale Framework for the Simulation of Nanoscale Devices
An Open-Source Multiscale Framework for the Simulation of Nanoscale Devices
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DOI：
10.1109/ted.2013.2291909
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发表时间：
2014-01-01
影响因子：
3.1
通讯作者：
Fiori, Gianluca
中科院分区：
文献类型：
--
作者：
Bruzzone, Samantha;Iannaccone, Giuseppe;Fiori, Gianluca
我们提出了一个评估纳米级器件性能的通用模拟框架，该框架结合了几个功能强大且广泛使用的开源代码，基于从密度泛函理论计算中获得的最小但化学上准确的紧束缚哈密顿量，并使用最大局域Wannier函数来表示电子态。然后在非平衡格林函数形式下计算输运性质。我们说明了该框架的能力，将其应用于具有一般栅极几何形状的晶体管，即双栅纳米场效应晶体管，其中沟道由以氢、氟和羟基为端基的石墨烯纳米带形成。
We present a general simulation framework for assessing the performance of nanoscale devices that combines several powerful and widely used open-source codes, and based on minimal but chemically accurate tight-binding Hamiltonians obtained from density-functional theory calculations and using maximally localized Wannier functions to represent the electronic state. Transport properties are then computed within the nonequilibrium Green's function formalism. We illustrate the capabilities of this framework applying it to a transistor with generic gate geometries, i.e., a double-gate nanoscale field-effect transistor where the channel is formed by graphene nanoribbons terminated with hydrogen, fluorine, and OH groups.