Graphene-Based Sensors: Theoretical Study
Graphene-Based Sensors: Theoretical Study
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DOI：
10.1021/jp504199r
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发表时间：
2014-03
影响因子：
3.7
通讯作者：
K. Milowska;J. Majewski
中科院分区：
文献类型：
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作者：
K. Milowska;J. Majewski
石墨烯是一种由sp2杂化的碳原子构成的二维单层结构，由于其独特的上级物理化学性质而受到越来越多的关注。具有可修饰的化学功能和有用的电学性质的钴官能化石墨烯层是适用于生物医学、光电和环境应用的广泛传感器的优异候选物。在这里，我们提出了广泛的研究传输特性的传感器的基础上共价官能化的石墨烯单层（GML）与石墨烯电极。利用密度泛函理论（DFT）和非平衡绿色函数（NEGF）计算了由− CH 3、− CH 2、− NH 2、−NH和−OH片段功能化的GML的电荷分布分析所支持的传输、态密度和电流-电压特性。此外，我们演示了如何控制设备的灵敏度通过操纵（i）浓度，（ii）特定的安排，和（iii）类型的表面g…
Graphene, a 2-dimensional monolayer form of sp2-hybridizated carbon atoms, is attracting increasing attention due to its unique and superior physicochemical properties. Covalently functionalized graphene layers, with their modifiable chemical functionality and useful electrical properties, are excellent candidates for a broad range of sensors, suitable for biomedical, optoelectronic, and environmental applications. Here, we present extensive study of transport properties of sensors based on covalently functionalized graphene monolayer (GML) with graphene electrodes. The transmissions, density of states, and current–voltage characteristics supported by analysis of charge distribution of GML functionalized by −CH3, −CH2, −NH2, −NH, and −OH fragments have been calculated by means of density functional theory (DFT) and nonequilibrium Green’s function (NEGF). Further, we demonstrate how to control the device sensitivity by manipulating (i) concentration, (ii) particular arrangement, and (iii) type of surface g...