Ab initio calculations of electronic, magnetic, optical, and photocatalytic properties of strained 1T–ZrSe2

Because transition metal dichalcogenides (TMDs) can withstand high strain, strain engineering has shown to be an attractive strategy for modulating TMD characteristics and improving device performance. Density functional theory (DFT) was used to perform first-principles calculations on the electronic, magnetic, optical, and photocatalytic properties of a 1T–ZrSe2 monolayer under biaxial compressive and tensile strain. The first-principles computations revealed that all stressed structures experienced a semiconducting to metallic phase transition. Compressive strain resulted in no magnetization, whereas increasing tensile strain resulted in a significant increase in magnetization on 1T–ZrSe2. When 6% tensile strain was applied, the total magnetization changed 3.33 times, from 0.069 μB/cell to 0.184 μB/cell. Dynamic stability was maintained as the compressive strain was increased. However, dynamic stability held up to 10% of applied tensile strain. The vibration peak in Raman spectra shifted to a higher wavenumber which signifies the frequency reduction behavior with increasing tensile strain applied on 1T–ZrSe2. For different high–symmetry adsorption sites of I2 and I–Br on -10% strained 1T–ZrSe2, a noticeable band gap occurred and metallic to semiconducting phase transition was obtained. The bridge site of I2 exhibited significant adsorption energy among all the adsorption sites. This investigation satisfied the oxygen evaluation reaction (OER) condition for all adsorption sites of I2 and I–Br. The findings of this study will come up with novel schemes for 2D–TMD functional materials in numerous applications and propel the research interest in making spintronic and photocatalytic devices.