Prediction of T- and H-Phase Two-Dimensional Transition-Metal Carbides/Nitrides and Their Semiconducting-Metallic Phase Transition

Chi Chen; Xiao Ji; Kui Xu; Bao Zhang; Ling Miao; Jianjun Jiang

doi:10.1002/cphc.201700111

Prediction of T- and H-Phase Two-Dimensional Transition-Metal Carbides/Nitrides and Their Semiconducting-Metallic Phase Transition

Chemphyschem. 2017 Jul 19;18(14):1897-1902. doi: 10.1002/cphc.201700111. Epub 2017 May 24.

Authors

Chi Chen¹, Xiao Ji¹, Kui Xu¹, Bao Zhang¹, Ling Miao¹, Jianjun Jiang¹

Affiliation

¹ School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, HUBEI, 430074, People's Republic of China.

PMID: 28544206
DOI: 10.1002/cphc.201700111

Abstract

The discovery of various two-dimensional (2D) nanomaterials with different phases is fundamentally and technologically intriguing, leading to diverse physical and chemical properties for expanded applications. Herein, we performed systematic first-principles calculations to explore a series of single-layer MXenes (M₂ X: M=Sc, Ti, V, Cr, Mn, Zr, Nb, Mo, Hf, Ta; X=C, N). The new H-phase MXenes are firstly predicted, which are compared with the usually synthesized MXenes named as T-phase MXenes on their structure and electronic properties. Semiconducting-metallic transitions could be realized by T-/H- phase transition for Sc₂ CO₂ , Sc₂ CO₂ H₂ , and Ti₂ CO₂ . Besides, the differences between MXenes and MoS₂ on energy storage are discussed. Our work will provide valuable directions for the discovery of new MXene phases and give a systematic understanding of 2D MXenes.

Keywords: carbides; density functional theory; nitrides; phase transition; two-dimensional materials.