Carrier mobility of MoS2 nanoribbons with edge chemical modification.
Carrier mobility of MoS2 nanoribbons with edge chemical modification.
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DOI：
10.1039/c4cp05199h
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发表时间：
2015-02
期刊：
影响因子：
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通讯作者：
Jin Xiao;Mengqiu Long;Mingjun Li;Xin-mei Li;Hui Xu;K. Chan
中科院分区：
文献类型：
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作者：
Jin Xiao;Mengqiu Long;Mingjun Li;Xin-mei Li;Hui Xu;K. Chan
本文利用密度泛函理论结合具有松弛时间近似的玻尔兹曼输运方法，研究了化学改性的二硫化钼单层片和扶手椅纳米带的电子结构和载流子迁移率。结果表明，在单层薄膜中，空穴迁移率(96.62 cm(2) V（-1) s(-1)）约为电子迁移率(43.96 cm(2) V（-1) s(-1)）的两倍。MoS2扶手椅纳米带中的电荷迁移率可以通过改变电子结构的边缘修饰来调节。在原始扶手椅纳米带中，电子和空穴迁移率分别约为30 cm(2) V(-1) s（-1）和25 cm(2) V(-1) s（-1）。当边缘被H或F原子终止时，空穴迁移率明显提高，甚至是原始带的10倍，电子迁移率与二硫化钼片相当。
We have investigated the electronic structures and carrier mobilities of MoS2 monolayer sheets and armchair nanoribbons with chemical modification using the density functional theory combined with the Boltzmann transport method with relaxation time approximation. It is shown that the hole mobility (96.62 cm(2) V(-1) s(-1)) in monolayer sheets is about twice that of the electron mobility (43.96 cm(2) V(-1) s(-1)). The charge mobilities in MoS2 armchair nanoribbons can be regulated by edge modification owing to the changing electronic structures. In pristine armchair nanoribbons, the electron and hole mobilities are about 30 cm(2) V(-1) s(-1) and 25 cm(2) V(-1) s(-1), respectively. When the edges are terminated by H or F atoms, the hole mobility will enhance obviously even 10 times that in pristine ribbons, and the electron mobility is comparable with that in MoS2 sheets.