Two-dimensional titanium carbonitrides and their hydroxylated derivatives: Structural, electronic propertis and stability of MXenes Ti3C2-xNx(OH)2 from DFTB calculations
Two-dimensional titanium carbonitrides and their hydroxylated derivatives: Structural, electronic propertis and stability of MXenes Ti3C2-xNx(OH)2 from DFTB calculations
复制标题
DOI：
10.1016/j.jssc.2013.09.010
复制
发表时间：
2013-11-01
影响因子：
3.3
通讯作者：
Ivanovskii, A. L.
中科院分区：
文献类型：
--
作者：
Enyashin, A. N.;Ivanovskii, A. L.
用DFTB方法研究了新的MXene化合物--二维碳氮化物Ti_3C_2-xNx及其羟基化衍生物Ti_3C_2-xNx（OH）（2）的结构、电子性质和稳定性.性质的成因按以下顺序讨论：二元MXene Ti 3C 2（Ti 3 N2）->羟基化形式Ti 3C 2（OH）（2）（Ti 3 N2（OH）（2））->原始MXene Ti 3C 2-xNx羟基化Ti 3C 2-xNx（OH）（2）。所有被检查的材料都是类金属的。最有利的OH-覆盖类型是由三个相邻碳（氮）原子之间的中空位点的占领。发现具有随机分布的C和N原子的二维MXene碳氮化物在热力学上更有利。(C)2013 Elsevier Inc. All rights reserved.
The structural, electronic properties and stability of the new MXene compounds-two-dimensional pristine carbonitrides Ti3C2-xNx, and their hydroxylated derivatives Ti3C2-xNx(OH)(2) are studied by means of DFTB calculations. The genesis of the properties is discussed in the sequence: binary MXenes Ti3C2 (Ti3N2)-> hydroxylated forms Ti3C2(OH)(2) (Ti3N2(OH)(2))-> pristine MXene Ti3C2-xNx hydroxylated Ti3C2-xNx(OH)(2). All examined materials are metallic-like. The most favorable type of OH-covering is presented by the occupation of the hollow sites between three neighboring carbon (nitrogen) atoms. Two-dimensional MXene carbonitrides with random distribution of C and N atoms are found to be thermodynamically more favorable. (C) 2013 Elsevier Inc. All rights reserved.