Promising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxides
Promising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxides
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DOI：
10.1021/acs.jpcc.5b06428
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发表时间：
2015-10-08
影响因子：
3.7
通讯作者：
Sevik, Cem
中科院分区：
文献类型：
--
作者：
Alyoruk, M. Menderes;Aierken, Yierpan;Sevik, Cem
压电是一种独特的材料特性，它允许人们将机械能转换为电能，反之亦然。过渡金属二硫属化合物（TMDC）和过渡金属二氧化物（TMDO）具有非中心对称的二维晶体结构，在压电器件中具有很大的应用潜力。采用基于密度泛函理论的第一性原理计算方法，对化学式为MX2（M=Cr，Mo，W，Ti，Zr，Hf，Sn，X = O，S，Se，Te）的单层TMDCs和TMDOs的压电应力（en）和压电应变（d（11））系数进行了详细的理论研究.我们预测，不仅这个家庭的Mo和W基的成员，但也与M=Cr，Ti，Zr和Sn的其他材料表现出非常有前途的压电性能。CrTe 2在VI族元素中具有最大的en和d（11）系数（即，Cr、Mo和W）。此外，Sn-52的弛豫离子e（11）和d（11）系数与CrTe 2的弛豫离子e（11）和d（11）系数几乎相同。此外，与基于Mo和W的TMDC和TMDO相比，TiO 2和ZrO 2具有相当或甚至更大的e（11）系数。我们的计算表明，TMDC和TMDO结构是未来原子薄压电应用，如换能器，传感器和能量收集设备的强有力的候选人，由于它们的压电系数是可比的（甚至更大），目前使用的散装压电材料。
Piezoelectricity is a unique material property that allows one to convert mechanical energy into electrical one or vice versa. Transition metal dichalcogenides (TMDC) and transition metal dioxides (TMDO) are expected to have great potential for piezoelectric device applications due to their noncentrosymmetric and two-dimensional crystal structure. A detailed theoretical investigation of the piezoelectric stress (en) and piezoelectric strain (d(11)) coefficients of single layer TMDCs and TMDOs with chemical formula MX2 (where M=Cr, Mo, W, Ti, Zr, Hf, Sn and X = O, S, Se, Te) is presented by using first-principles calculations based on density functional theory. We predict that not only the Mo- and W-based members of this family but also the other materials with M=Cr, Ti, Zr and Sn exhibit highly promising piezoelectric properties. CrTe2 has the largest en and d(11) coefficients among the group VI elements (i.e., Cr, Mo, and W). In addition, the relaxed-ion e(11) and d(11) coefficients of Sn-52 are almost the same as those of CrTe2. Furthermore, TiO2 and ZrO2 pose comparable or even larger e(11), coefficients as compared to Mo- and W-based TMDCs and TMDOs. Our calculations reveal that TMDC and TMDO structures are strong candidates for future atomically thin piezoelectric applications such as transducers, sensors, and energy harvesting devices due to their piezoelectric coefficients that are comparable (even larger) to currently used bulk piezoelectric materials.