MXenes: A new family of two-dimensional materials for electronic and energy harvesting applications

MXenes：用于电子和能量收集应用的新型二维材料系列

• 批准号: 17K14804
• 负责人: KHAZAEI Mohammad
• 金额: $ 2.75万
• 依托单位: Institute of Physical and Chemical Research
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Young Scientists (B)
• 财政年份: 2017
• 资助国家: 日本
• 起止时间: 2017-04-01 至 2019-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-17K14804/
• 关键词: MAX phase; MAB phases; MXene; MBene; exfoliation; Topological insulator; piezoelectric; Chemical exfoliation; MAX Phases; MXenes; two-dimensional

Recently, a group of new MAX phases with in-plane ordered double transition metals have been synthesized. Experimentally, some of these MAX phases have also been chemically exfoliated into 2D MXenes. In this fiscal year, firstly, I could show that their pristine, F, and OH-terminated 2D MXenes are metallic. However, upon O termination, they turn into semiconducting. Owing to the absence of centrosymmetry, these semiconducting MXenes may find applications in piezoelectricity. My calculations reveal that the newly discovered semiconducting MXenes possess giant piezoelectric coefficie. Secondly, considering the recent breakthroughs in the synthesis of novel two-dimensional (2D) materials from layered bulk structures, ternary layered transition metal borides, known as MAB phases, have received attention to obtain novel 2D transition metal borides, so-called MBene. By comparing the formation energies of many MAB phases with those of their available competing binary M－B and M－Al, and ternary M－Al－B phases, I found that some of the Sc-, Ti-, V-, Cr-, Mo-, W-, Mn-, Tc-, and Fe- based MAB phases can be favorably synthesized in an appropriate experimental condition. In addition, by examining the strengths of various bonds in MAB phases, I could find that the B－B and then M－B bonds are stiffer than the M－Al and Al－B bonds. The different strength between these bonds implies the etching possibility of Al atoms from MAB phases, consequently formation of various 2D MB, M2B3, and M3B4 MBenes.

最近，合成了一组新的MAX相，其具有面内有序的双过渡金属。实验上，这些MAX相中的一些也被化学剥离成2D MXene。在本财政年度，首先，我可以证明他们的原始，F和OH封端的2D MXene是金属的。然而，当O终止时，它们变成半导体。由于不存在中心对称性，这些半导体MXene可以在压电性中找到应用。我的计算显示，新发现的半导体MXene具有巨大的压电系数。其次，考虑到最近在从层状体结构合成新型二维（2D）材料方面的突破，三元层状过渡金属硼化物（称为MAB相）已经受到关注以获得新型2D过渡金属硼化物，所谓的MBene。通过比较多种MA B相与其竞争的二元M-B和M-Al以及三元M-Al-B相的形成能，发现在适当的实验条件下，可以有利地合成Sc-、Ti-、V-、Cr-、Mo-、W-、Mn-、Tc-和Fe基MA B相。此外，通过对MAB相中各种键的强度的研究，发现B-B键和M-B键比M-Al键和Al-B键更硬。这些键之间的不同强度意味着Al原子从MAB相蚀刻的可能性，因此形成各种2D MB、M2 B3和M3 B4 MBene。

项目成果

Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials

• DOI: 10.1103/physrevmaterials.2.074002
• 发表时间: 2018-06
• 期刊: Physical Review Materials
• 影响因子: 3.4
• 作者: M. Khazaei;V. Wang;C. Sevik;A. Ranjbar;M. Arai;S. Yunoki

Insights into exfoliation possibility of MAX phases to MXenes

• DOI: 10.1039/c7cp08645h
• 发表时间: 2018-04-07
• 期刊: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
• 影响因子: 3.3
• 作者: Khazaei, Mohammad;Ranjbar, Ahmad;Yunoki, Seiji
• 通讯作者: Yunoki, Seiji

Application of DFT calculations for predicting the structural and electronic properties of materials

应用 DFT 计算预测材料的结构和电子特性

• 发表时间: 2018
• 作者: Liang Yunye;Khazaei Mohammad;Ranjbar Ahmad;Arai Masao;Yunoki Seiji;Kawazoe Yoshiyuki;Weng Hongming;Fang Zhong;Mohamma Khazaei
• 通讯作者: Mohamma Khazaei

Theoretical prediction of two-dimensional functionalized MXene nitrides as topological insulators

• DOI: 10.1103/physrevb.96.195414
• 发表时间: 2017-08
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Yunye Liang;M. Khazaei;A. Ranjbar;M. Arai;S. Yunoki;Y. Kawazoe;H. Weng;Z. Fang

Electronic structure of MAX phases and Mxenes

MAX相和Mxenes的电子结构

• 发表时间: 2017
• 作者: Liang Yunye;Khazaei Mohammad;Ranjbar Ahmad;Arai Masao;Yunoki Seiji;Kawazoe Yoshiyuki;Weng Hongming;Fang Zhong;Mohammad Khazaei
• 通讯作者: Mohammad Khazaei