Theoretical understanding of electronic and mechanical properties of 1T′ transition metal dichalcogenide crystals

• Seyedeh Alieh Kazemi,
• Sadegh Imani Yengejeh,
• Vei Wang,
• William Wen and
• Yun Wang

Beilstein J. Nanotechnol. 2022, 13, 160–171, doi:10.3762/bjnano.13.11

• examined by means of density functional theory (DFT) calculations. Our results reveal that the properties of 1T′ TMDs are mainly affected by their anions. The disulfides are stiffer and more rigid, diselenides are more brittle. In addition, the 1T′ polytype is softer than 2H TMDs. Comparison with the

• Figure 1, which is compared to the most stable and most extensively studied 2H structural phase. The 1T′ TMD crystals are built as described in our previous study [8]. The 1T′ polytype has one layer per unit cell along the c-axis. Each layer of 1T′ polytypes can be described by the X–TM–X structure

• antibonding mechanisms can be characterized based on the negative and positive overlap population, respectively. The bond strengths between Mo/W and S/Se atoms are quantitatively determined by taking the integral of -pCOHP up to the Fermi level (-IpCOHP), which are also listed in Figure 3. In the 1T′ polytype