The compositional dependence of structural stability and resulting properties for Mn+1CnT2 = Sc, Ti, V; T = O, OH, F, Cl, Br and I; n=1, 2): first-principle investigations
文献类型：期刊论文
| 作者 | Jiang, Yuchen; Zhang, Yiming; Huang, Qing; Hao, Lvyuan; Du, Shiyu |
| 刊名 | JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
 |
| 出版日期 | 2020 |
| 卷号 | 9期号:6页码:14979-14989 |
| 关键词 | TITANIUM CARBIDE MXENES PERFORMANCE NANOSHEETS DYNAMICS CRYSTAL BARRIER TI3C2T2 TI2CTX |
| 英文摘要 | As a new type of two-dimensional layered carbides, nitrides or carbonitrides, MXenes have attracted widespread attention due to their excellent physical/chemical properties and huge potential functions. This work theoretically investigates the compositional dependence of Mn+1XnT2 and their electronic properties; where the series of Mn+1XnT2 (M = Sc, Ti, V; X = C; n = 1, 2; T = O, OH, F, Cl, Br, I) is employed as a case study. It is found that the Scbased MXenes have the largest lattice constants, illustrating the weak interactions between the surface functionalized groups and Sc atoms. According to the mechanical stability analysis, it is found that except for Ti3C2O2, all the others are stable. Mechanically, the halogen functionalized (F, Cl, Br, and I) M2CT2 series have relatively large c(11) values; and the Ti3C2Br2 has the largest c(11) value. It is also found that the band gaps of Sc2CBr2 and Sc2CBr2 are 0.8734 and 0.6976 eV, respectively; both of which show their potential applications as indirect band gaps semiconductors. (C) 2020 The Authors. Published by Elsevier B.V. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/22493]  |
| 专题 | 中国科学院宁波材料技术与工程研究所 2020专题_期刊论文 2021专题_期刊论文 |
| 作者单位 | 1.Zhang, YM 2.Du, SY (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Engn Lab Adv Energy Mat, Ningbo 315201, Peoples R China. 3.Du, SY (corresponding author), Qianwan Inst CNiTECH, Zhongchuangyi Rd, Ningbo 315336, Zhejiang, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Jiang, Yuchen,Zhang, Yiming,Huang, Qing,et al. The compositional dependence of structural stability and resulting properties for Mn+1CnT2 = Sc, Ti, V; T = O, OH, F, Cl, Br and I; n=1, 2): first-principle investigations[J]. JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T,2020,9(6):14979-14989. |
| APA | Jiang, Yuchen,Zhang, Yiming,Huang, Qing,Hao, Lvyuan,&Du, Shiyu.(2020).The compositional dependence of structural stability and resulting properties for Mn+1CnT2 = Sc, Ti, V; T = O, OH, F, Cl, Br and I; n=1, 2): first-principle investigations.JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T,9(6),14979-14989. |
| MLA | Jiang, Yuchen,et al."The compositional dependence of structural stability and resulting properties for Mn+1CnT2 = Sc, Ti, V; T = O, OH, F, Cl, Br and I; n=1, 2): first-principle investigations".JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T 9.6(2020):14979-14989. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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