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Novel MAB phases and insights into their exfoliation into 2D MBenes†
Nanoscale ( IF 5.8 ) Pub Date : 2019-05-16 00:00:00 , DOI: 10.1039/c9nr01267b Mohammad Khazaei 1, 2, 3, 4 , Junjie Wang 5, 6, 7, 8, 9 , Mehdi Estili 4, 10, 11, 12 , Ahmad Ranjbar 1, 2, 3, 4 , Shigeru Suehara 4, 11, 13, 14 , Masao Arai 4, 11, 13, 14 , Keivan Esfarjani 15, 16, 17, 18, 19 , Seiji Yunoki 1, 2, 3, 4, 20
Nanoscale ( IF 5.8 ) Pub Date : 2019-05-16 00:00:00 , DOI: 10.1039/c9nr01267b Mohammad Khazaei 1, 2, 3, 4 , Junjie Wang 5, 6, 7, 8, 9 , Mehdi Estili 4, 10, 11, 12 , Ahmad Ranjbar 1, 2, 3, 4 , Shigeru Suehara 4, 11, 13, 14 , Masao Arai 4, 11, 13, 14 , Keivan Esfarjani 15, 16, 17, 18, 19 , Seiji Yunoki 1, 2, 3, 4, 20
Affiliation
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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 come under scrutiny as a means of obtaining novel 2D transition metal borides, the so-called MBenes. Here, based on a set of phonon calculations, we show the dynamic stability of many Al-containing MAB phases, MAlB (M = Ti, Hf, V, Nb, Ta, Cr, Mo, W, Mn, Tc), M2AlB2 (Sc, Ti, Zr, Hf, V, Cr, Mo, W, Mn, Tc, Fe, Rh, Ni), M3Al2B2 (M = Sc, T, Zr, Hf, Cr, Mn, Tc, Fe, Ru, Ni), M3AlB4 (M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Mn, Fe), and M4AlB6 (M = Sc, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo). By comparing the formation energies of these MAB phases with those of their available competing binary M–B and M–Al, and ternary M–Al–B phases, we find that some of the Sc-, Ti-, V-, Cr-, Mo-, W-, Mn-, Tc-, and Fe-based MAB phases could be favorably synthesized under appropriate experimental conditions. In addition, by examining the strengths of various bonds in MAB phases via crystal orbital Hamilton population and spring constant calculations, we find that the B–B and then M–B bonds are stiffer than the M–Al and Al–B bonds. The different strengths between these bonds imply the etching possibility of Al atoms from MAB phases, consequently forming various 2D MB, M2B3, and M3B4 MBenes. Furthermore, we employ the nudged elastic band method to investigate the possibility of the structural phase transformation of the 2D MB MBenes into graphene-like boron sheets sandwiched between transition metals and find that the energy barrier of the transformation is less than 0.4 eV per atom.
中文翻译：
新的MAB阶段以及将其剥落为2D MBenes的见解†
考虑到从层状本体结构合成新型二维（2D）材料的最新突破，对三元层状过渡金属硼化物（称为MAB相）进行了审查，作为获得新型2D过渡金属硼化物的一种方法，因此，称为MBenes。在这里，基于一组声子计算，我们显示了许多含铝的MAB相，MAlB（M = Ti，Hf，V，Nb，Ta，Cr，Mo，W，Mn，Tc），M 2的动态稳定性。AlB 2（Sc，Ti，Zr，Hf，V，Cr，Mo，W，Mn，Tc，Fe，Rh，Ni），M 3 Al 2 B 2（M = Sc，T，Zr，Hf，Cr，Mn ，Tc，Fe，Ru，Ni），M 3 AlB 4（M = Sc，Ti，Zr，Hf，V，Nb，Ta，Cr，Mo，W，Mn，Fe）和M 4 AlB6（M = Sc，Ti，Zr，Hf，V，Nb，Ta，Cr，Mo）。通过比较这些MAB相与它们可用的竞争性二元M–B和M–Al以及三元M–Al–B相的形成能，我们发现某些Sc-，Ti-，V-，Cr- ，Mo，W，Mn，Tc和Fe基MAB相可以在适当的实验条件下很好地合成。此外，通过晶体轨道哈密顿量和弹簧常数计算，通过检查MAB相中各种键的强度，我们发现BB键和M-B键比M-Al和Al-B键坚硬。这些键之间的不同强度意味着从MAB相中蚀刻Al原子的可能性，因此形成了各种2D MB，M 2 B 3和M 3 B4 MBenes。此外，我们采用微调弹性带方法研究了二维MB MBenes转变为夹在过渡金属之间的石墨烯状硼片的结构相转变的可能性，发现该转变的能垒小于每个原子0.4 eV。
更新日期：2019-05-16
中文翻译：
新的MAB阶段以及将其剥落为2D MBenes的见解†
考虑到从层状本体结构合成新型二维（2D）材料的最新突破，对三元层状过渡金属硼化物（称为MAB相）进行了审查，作为获得新型2D过渡金属硼化物的一种方法，因此，称为MBenes。在这里，基于一组声子计算，我们显示了许多含铝的MAB相，MAlB（M = Ti，Hf，V，Nb，Ta，Cr，Mo，W，Mn，Tc），M 2的动态稳定性。AlB 2（Sc，Ti，Zr，Hf，V，Cr，Mo，W，Mn，Tc，Fe，Rh，Ni），M 3 Al 2 B 2（M = Sc，T，Zr，Hf，Cr，Mn ，Tc，Fe，Ru，Ni），M 3 AlB 4（M = Sc，Ti，Zr，Hf，V，Nb，Ta，Cr，Mo，W，Mn，Fe）和M 4 AlB6（M = Sc，Ti，Zr，Hf，V，Nb，Ta，Cr，Mo）。通过比较这些MAB相与它们可用的竞争性二元M–B和M–Al以及三元M–Al–B相的形成能，我们发现某些Sc-，Ti-，V-，Cr- ，Mo，W，Mn，Tc和Fe基MAB相可以在适当的实验条件下很好地合成。此外，通过晶体轨道哈密顿量和弹簧常数计算，通过检查MAB相中各种键的强度，我们发现BB键和M-B键比M-Al和Al-B键坚硬。这些键之间的不同强度意味着从MAB相中蚀刻Al原子的可能性，因此形成了各种2D MB，M 2 B 3和M 3 B4 MBenes。此外，我们采用微调弹性带方法研究了二维MB MBenes转变为夹在过渡金属之间的石墨烯状硼片的结构相转变的可能性，发现该转变的能垒小于每个原子0.4 eV。
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