Thermoelectric Properties of KZnX (X: P, As, Sb): A First Principles Study

Roy, Kelvin and V, Kanchana (2018) Thermoelectric Properties of KZnX (X: P, As, Sb): A First Principles Study. Masters thesis, Indian Institute of Technology Hyderabad.

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Abstract

Electronic and transport properties of KZnX (X:P,As,Sb) are studied using calculations within the Density Functional Theory and solving the Boltzmann transport equation within the constant relaxation time approximation (CSTA) and rigid band approximation (RBA). The electronic band structures are calculated by means of the full-potential linear augmented plane wave method (FP-LAPW), using the Tran-Blaha modified Becke- Johnson potential (TB-mBJ). The calculated structural properties of lattice parameters are in excellent agreement with the existing experimental data. The calculated and analyzed electronic structure concludes that the investigated compounds will be coming under direct band gap semiconductors. The TE properties were also calculated for the currently evaluated compounds for both carrier concentrations and the variation is studied as a function of temperature. We found that under ambient conditions the thermopower is almost same for both ‘n’ type doping and ‘p’ type doping for all the investigated compounds. We have studied the variation in electronic and TE properties of the investigated compounds under varying pressure up to 10 GPa. It seems that for KZnAs and KZnSb.the.‘n’.type.doping.is.more.favorable.under.higher.pressure..Which.enabled.us.to. predict.that.‘n’.type.KZnAs.and.‘n’.type.KZnSb..have.better.applications.as.an.excellent.t hermoelectric.material under..high..pressure.

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