期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 22, 页码 14866-14871出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp01649e
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资金
- National Natural Science Foundation of China [NSFC-21173007, 11274023]
- National Grand Fundamental Research 973 Program of China [2012CB921404]
- Institute for Basic Science in Korea
- Ministry of Science, ICT & Future Planning, Republic of Korea [IBS-R011-D1-2015-A00] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
The phase stability and phase transition of transition metal dichalcogenide (TMD) monolayer materials have attracted tremendous attention due to their attractive diverse potential applications. Here, firstprinciples calculations based on density-functional theory are carried out to study the newly synthesized MoTe2 monolayer. A phase different from the semiconducting trigonal prismatic structure and octahedral coordinated structure is found to be stable at room temperature in a free standing state, as evidenced by phonon spectrum analysis and molecular dynamic simulation. Raman vibrations of all the possible phases are calculated to provide additional information for the distinction of different phases in the experiment.
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