Abstract:First-principles calculations are performed to study the effects of defect on the structure and electronic properties of Ti3SiC2. The calculations show that the formation energy of Si vacancy is minimal compared with the Ti or C vacancies in Ti3SiC2. The defects of Si layer also can be formed under high-temperature or irradiation environments. The C-layers or Ti-layers are almost impossible to form. If the Si vacancy or Si layers are formed, they prefer to be substituted by the O and H atoms to form the MXene … Show more
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