应变工程调控聚苯胺薄膜热电效率
Tuning thermoelectric efficiency of polyaniline sheet by strain engineering
摘要：
二维聚苯胺单层膜（C3N）是近年来合成的一种具有高电子迁移率的间接半导体材料。本论文结合密度泛函理论和格林函数理论，详细研究了C3N片层的电学和热学性质。结果表明，沿Z字形方向的拉伸应变可以诱导从间接半导体到直接半导体的转变，而在压缩应变下，薄片从半导体到金属的转变。未拉伸的C_3N片层的热电效率在p型掺杂时较高，且在沿Z字形方向输运时达到最大值。品质因数的减少被发现后，施加应变独立于其方向。为了克服减少，我们表明，当电传输和应变是相互垂直的，热电效率的C3N片可以显着增加依赖于应变的种类（拉伸或压缩）。预测了应变工程在C3N薄膜热电、光电等领域的应用前景。
英文摘要：
Two-dimensional polyaniline monolayer (C3N) has been recently synthesized as an indirect semiconductor with high electron mobility. In this research, with combination of density functional theory and Green function formalism, we investigate electrical and thermal properties of C3N sheet in details. It is observed that a tensile strain along zigzag direction can induce a transition from indirect to direct semiconductor, whereas the sheet transits from semiconductor to metal under compressive strain. Thermoelectric efficiency of unstretched C3N sheet is higher in p-doping and its maximum value is obtained when the transport is along zigzag direction. A reduction in figure of merit is found upon applying strain independent from its direction. To overcome the reduction, we show that when the electrical transport and strain are perpendicular to each other, thermoelectric efficiency of the C3N sheet can be significantly increased dependent on the kind of strain (tensile or compression). Results predict the potential application of C3N sheet in thermoelectric and optoelectronic industry by strain engineering.
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