Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis.
Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis.
复制标题
DOI：
10.1021/acs.nanolett.7b01704
复制
发表时间：
2017-06
期刊：
影响因子：
10.8
通讯作者：
Liujiang Zhou;Zhiwen Zhuo;Liangzhi Kou;A. Du;S. Tretiak
中科院分区：
文献类型：
--
作者：
Liujiang Zhou;Zhiwen Zhuo;Liangzhi Kou;A. Du;S. Tretiak
近年来，二维过渡金属氮化物以其可调的机械、光电和磁性引起了人们的极大兴趣，极大地丰富了2D材料的家族。在这里，我们通过大量的第一性原理计算，系统地研究了二维一氮化钛(TiN)矩形材料，由于平面内d-p轨道杂化和协同面外电子离域作用而表现出高的能量和热稳定性。矩形TiN单层还具有增强的延伸性和铁弹性，泊松比的顺序交替，源于钛-氮链内和之间的竞争性相互作用。这种锡纳米系统是一种具有特定可调谐伪隙的n型金属导体。TiN单层的卤化使费米能级下移，使TiNCl(BR)薄膜的光学能隙达到1.85 eV。总体而言，观察到的电子特征表明这两种材料是潜在的水分解应用的光催化剂。这些结果扩展了丰富的2D过渡金属基材料中的新现象，并暗示了下一代功能纳米材料的新平台。
Recently, two-dimensional (2D) transition-metal nitrides have triggered an enormous interest for their tunable mechanical, optoelectronic, and magnetic properties, significantly enriching the family of 2D materials. Here, by using a broad range of first-principles calculations, we report a systematic study of 2D rectangular materials of titanium mononitride (TiN), exhibiting high energetic and thermal stability due to in-plane d-p orbital hybridization and synergetic out-of-plane electronic delocalization. The rectangular TiN monolayer also possesses enhanced auxeticity and ferroelasticity with an alternating order of Possion's Ratios, stemming from the competitive interactions of intra- and inter- Ti-N chains. Such TiN nanosystem is a n-type metallic conductor with specific tunable pseudogaps. Halogenation of TiN monolayer downshifts the Fermi level, achieving the optical energy gap up to 1.85 eV for TiNCl(Br) sheet. Overall, observed electronic features suggest that the two materials are potential photocatalysts for water splitting application. These results extend emerging phenomena in a rich family 2D transition-metal-based materials and hint for a new platform for the next-generation functional nanomaterials.