Theoretical prediction of the electronic and thermodynamic properties of YN-ZrN solid solutions

• Published in: International journal of quantum chemistry Vol. 116; no. 1; pp. 13 - 20
• Main Authors: Ramírez-Montes, Luz, López-Pérez, William, González-García, Alvaro, González-Hernández, Rafael
• Format: Journal Article
• Language: English; French; German
• Published: Hoboken Blackwell Publishing Ltd 05.01.2016; Wiley Subscription Services, Inc
• Subjects: Chemistry; density functional calculations; electronic properties; Physical chemistry; Quantum physics; solid solutions; structural properties; thermodynamic properties
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.25014

In this study, the results of structural parameters, electronic structure, and thermodynamic properties of the ZrxY1–xN solid solutions are presented. The effect of zirconium composition on lattice constant, and bulk modulus shows nonlinear dependence on concentration. Deviations of the lattice constant from Vegard's law and deviations of the bulk modulus from linear concentration dependence were found. Our findings indicate that the ZrxY1–xN solid solutions are metallic for x = 0.25, 0.5, 0.75. The calculated excess mixing enthalpy is positive over the entire zirconium composition range. The positive mixing enthalpies for ZrxY1–xN alloys indicate the existence of miscibility gaps and spinodal decompositions. The effect of temperature on the volume, bulk modulus, Debye temperature, and the heat capacity for ZrxY1–xN alloys were analyzed using the quasi‐harmonic Debye model. Results show that the heat capacity is slightly sensitive to composition as temperature increases. © 2015 Wiley Periodicals, Inc. Some semiconductors can be metallized by doping with transition metal atoms. This is an important physicochemical process, because it allows modulation of electronic and thermodynamic properties of new metallic solid solutions. Modeling helps understanding how the degree of metallization can be controlled by dopant concentration. Since metallization of solid solutions from a compound semiconductor has prompted significant interest recently, insights from simulation can be very useful in the design and manufacture of new electronic devices.