Strong anisotropy and layer-dependent carrier mobility of two-dimensional semiconductor ZrGeTe4
Strong anisotropy and layer-dependent carrier mobility of two-dimensional semiconductor ZrGeTe4
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二维半导体ZrGeTe4的强各向异性和层相关载流子迁移率
DOI：
10.1088/1361-648x/ab808f
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发表时间：
2020-03
期刊：
影响因子：
--
通讯作者：
Liu Ziran
中科院分区：
文献类型：
--
作者：
Guo Pengsheng;Liang Jia;Zhou Benliang;Wang Weike;Liu Ziran
层状ZrGeTe_4是一种新型的三元各向异性半导体材料。强的面内各向异性可能给我们另一个自由度来控制电学和光学性质，并设计先进的纳米器件。采用第一性原理计算方法，研究了层状ZrGeTe 4从体相到单层相的能带结构、声子振动和载流子迁移率等物理性质。体和少层ZrGeTe 4被预测为间接带隙半导体，但单层ZrGeTe 4原来是一个直接带隙半导体与适度的值为1.08 eV。电子结构计算表明，货车德瓦耳斯相互作用是导致间接带隙向直接带隙转变的主要原因。声子计算表明，层状ZrGeTe 4是机械稳定和各向异性。在数量级上，ZrGeTe 4的预测平均载流子迁移率（103 cm 2 V-1 s-1）介于石墨烯（105）和MoS 2（102）之间，电子迁移率的各向异性与黑磷相似，而空穴迁移率随层数而变化。
Layered ZrGeTe4 is a new type of ternary anisotropic semiconductor. The strong in-plane anisotropy may give us another degree of freedom for controlling electrical and optical properties, and designing advanced nanodevices. Using first-principles calculations, physical properties such as band structure, phonon vibration, and carrier mobility of layered ZrGeTe4 from bulk to monolayer were investigated. The bulk and few-layer ZrGeTe4 are predicted as indirect bandgap semiconductors, but the monolayer ZrGeTe4 turns out to be a direct band gap semiconductor with moderate value of 1.08 eV. Electronic structure calculations reveal that the van der Waals interaction is the main reason of causing the transition from indirect band gap to direct one. Phonon calculations demonstrate that the layered ZrGeTe4 is mechanically stable and anisotropic. In orders of magnitude, the predicted average carrier mobility of ZrGeTe4 (∼103 cm2 V−1 s−1) is between that of graphene (∼105) and MoS2 (∼102), and the anisotropy of electronic mobility is similar to that of black phosphorus, while hole mobility varies with the numbers of layers.
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