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Published in:
09-04-2018
The structural, elastic, electronic, magnetic and optical properties of the Zn0.75V0.25X (X = S, Se or Te)
Published in: Journal of Materials Science: Materials in Electronics | Issue 12/2018
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Abstract
The structural, elastic, electronic, magnetic and optical properties of the Zn0.75V0.25X (X = S, Se or Te) have been investigated by the spin-polarized first-principles calculations. The optimized lattice constant increases with the increasing anions radius of S2−, Se2− and Te2−. All the Zn0.75V0.25X systems show the ductile and half-metallic characters. The spin exchange splitting energy \({\Delta _x}(d)\) increases but the absolute value of the exchange splitting energy \({\Delta _x}(pd)\) decreases for Zn0.75V0.25S, Zn0.75V0.25Se and Zn0.75V0.25Te successively, and the p–d exchange constant \({N_0}\beta\) is greater than s–d exchange constant \({N_0}\alpha\). The static dielectric constants \({\varepsilon _1}(0)\), the maximum value of \({\varepsilon _2}(\omega )\), static refractive indexes \(n(0)\) and the maximum value of \(k(\omega )\) get the biggest values for Zn0.75V0.25Se among Zn0.75V0.25X (X = S, Se or Te). Compared with pure ZnX, the new absorption peaks occur in the energy range of 0–1.4 eV for Zn0.75V0.25X systems. The results provide a certain degree of helpful theoretical guidance for the application of the Zn0.75V0.25X in spintronics devices and optical detectors.