Ideal two-dimensional solid electrolytes for fast ion transport: metal trihalides MX3 with intrinsic atomic pores,Nanoscale

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Ideal two-dimensional solid electrolytes for fast ion transport: metal trihalides MX3 with intrinsic atomic pores
Nanoscale ( IF 5.8 ) Pub Date : 2020/03/05 , DOI: 10.1039/c9nr08719b
Maokun Wu _{1,

2,

3,

4,

5} , Pan Liu _{1,

2,

3,

4,

5} , Luyan Li _{5,

6,

7,

8} , Hong Dong _{1,

2,

3,

4,

5} , Yahui Cheng _{1,

2,

3,

4,

5} , Haijun Chen _{1,

2,

3,

4,

5} , Weichao Wang _{1,

2,

3,

4,

5} , Hui Liu _{1,

2,

3,

4,

5} , Feng Lu _{1,

2,

3,

4,

5} , Wei-Hua Wang _{1,

2,

3,

4,

5} , Kyeongjae Cho _{9,

10,

11,

12}

Affiliation

Exploring ultrathin two-dimensional (2D) solid electrolytes with fast ion transport is highly desirable in nanoelectronics, ionic devices and various energy storage systems, following the rapid scaling of devices to the nanometer scale. Herein, two-dimensional (2D) metal trihalides MX₃ (ScCl₃, ScBr₃, AsI₃, ScI₃, YBr₃, SbI₃, YI₃ and BiI₃) with intrinsic atomic pore structures have been examined and found to be promising as realistic 2D solid electrolytes. Through examining the binding interactions and the diffusion barriers of monolayer MX₃–ion (Li⁺, Na⁺, K⁺, Mg²⁺, and Ca²⁺) systems by utilizing first principles calculations, it is found that MX₃–ion complexes are energetically favorable and the energy barriers of some MX₃–ion systems are comparable to or even smaller than those of the conventional solid electrolyte systems. More significantly, the short diffusion time of Na⁺ and K⁺ ions in some monolayers MX₃ at the nanosecond (ns) or even at the sub-ns scale indicates fast ion transport. In terms of practical applications, ultrafast Li⁺ travelling in the timescale of sub-ns to ns and Na⁺ in several tens ns in few-layer MX₃ is achieved. In addition, the insulating nature of wide band gaps for MX₃ is maintained during the ion transport, which is essential for solid electrolytes. These theoretical results provide fundamental guidance that MX₃ materials with natural atomic pores are realistic candidates for 2D solid electrolytes with broad applications in ionic devices and energy storage devices.

中文翻译：

快速离子传输的理想二维固体电解质：具有固有原子孔的金属三卤化物MX3

随着纳米器件的迅速规模化，在纳米电子，离子器件和各种储能系统中探索具有快速离子传输的超薄二维（2D）固体电解质是非常必要的。在此，已经研究了具有固有原子孔结构的二维（2D）金属三卤化物MX ₃（ScCl ₃，ScBr ₃，AsI ₃，ScI ₃，YBr ₃，SbI ₃，YI ₃和BiI ₃），并被认为是有前途的作为逼真的2D固体电解质。通过检查单层MX _3-离子（Li ⁺，Na⁺，K⁺，Mg²⁺和Ca²⁺）系统，通过使用第一性原理计算，发现MX_3-离子络合物在能量上是有利的，并且某些MX_3-离子系统的能垒可比甚至更小比传统的固体电解质系统的那些。更重要的是，Na⁺和K⁺离子在某些单层MX₃的纳秒（ns）甚至亚ns尺度的短扩散时间表明离子快速迁移。在实际应用中，超快Li⁺以亚ns到ns和Na⁺的时间尺度传播几层MX ₃可以在几十ns内达到10ns 。此外，在离子传输过程中，可以保持MX ₃宽带隙的绝缘特性，这对于固体电解质至关重要。这些理论结果提供了基本指导，即具有天然原子孔的MX ₃材料是2D固体电解质的现实候选者，在离子设备和储能设备中具有广泛的应用。

更新日期：2020-04-03

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