Vibrational properties of Ti3C2 and Ti3C2T2 (T = O, F, OH) monosheets by first-principles calculations: a comparative study

Physical Chemistry Chemical Physics : PCCP
Tao HuXiaohui Wang

Abstract

We present a comparative study on the static and dynamical properties of bare Ti3C2 and T-terminated Ti3C2T2 (T = O, F, OH) monosheets using density functional theory calculations. First, the crystal structures are optimized to be of trigonal configurations (P3[combining macron]m1), which are thermodynamically and dynamically stable. It is demonstrated that the terminations modulate the crystal structures through valence electron density redistribution of the atoms, particularly surface Ti (Ti2) in the monosheets. Second, lattice dynamical properties including phonon dispersion and partial density of states (PDOS) are investigated. Phonon PDOS analysis shows a clear collaborative feature in the vibrations, reflecting the covalent nature of corresponding bonds in the monosheets. In the bare Ti3C2 monosheet, there is a phonon band gap between 400 and 500 cm(-1), while it disappears in Ti3C2O2 and Ti3C2(OH)2 as the vibrations associated with the terminal atoms (O and OH) bridge the gap. Third, both Raman (Eg and A1g) and infrared-active (Eu and A2u) vibrational modes are predicted and conclusively assigned. A comparative study indicates that the terminal atoms remarkably influence the vibrational frequencies. Generally, the termin...Continue Reading

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Citations

Dec 15, 2015·The Journal of Physical Chemistry. a·Tao HuXiaohui Wang
Aug 26, 2016·Scientific Reports·Elumalai SatheeshkumarMasahiro Yoshimura
Nov 10, 2015·Scientific Reports·Tao HuXiaohui Wang
Mar 9, 2018·Angewandte Chemie·Mohamed AlhabebYury Gogotsi
Feb 24, 2018·Advanced Materials·Zhenwei WangHusam N Alshareef
Jul 27, 2018·Chemistry, an Asian Journal·Xiuqin LiGuoxiu Wang
Nov 20, 2018·Advanced Materials·Kanit Hantanasirisakul, Yury Gogotsi
Nov 27, 2018·Physical Chemistry Chemical Physics : PCCP·Zhongheng FuRuifeng Zhang
Nov 6, 2018·Chemical Society Reviews·Jinbo PangMark H Rummeli
Jan 7, 2020·Physical Chemistry Chemical Physics : PCCP·Tao HuChang Ming Li
Feb 14, 2020·Chemistry, an Asian Journal·Satheeshkumar ElumalaiMakoto Ogawa
Aug 12, 2020·Chemical Society Reviews·Minmin HuZhenjiang Li
Aug 20, 2020·Chemical Communications : Chem Comm·Samantha HusmannVolker Presser
Mar 6, 2018·Physical Chemistry Chemical Physics : PCCP·Małgorzata Sternik, Urszula D Wdowik
Jun 21, 2018·Science Advances·Yi-Zhou ZhangHusam N Alshareef
Oct 31, 2018·Nanoscale Research Letters·Luxi ZhangCheng-Te Lin
Apr 11, 2020·Nanomaterials·Yijun LiuQilin Cheng
Feb 8, 2021·Journal of Colloid and Interface Science·Ankita SinhaHuimin Zhao
Apr 7, 2021·ACS Nano·Philipp G GrützmacherAndreas Rosenkranz
Apr 14, 2021·Nanoscale Research Letters·Ying-Ying YangYing-Wei Lu
Jun 12, 2021·Journal of Hazardous Materials·Sibei HaoShun Mao
Sep 17, 2018·Biosensors & Bioelectronics·Saurabh KumarKhaled N Salama
Jul 4, 2020·ACS Applied Materials & Interfaces·Jizhen ZhangJoselito M Razal

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