Thermoelectric properties of zinc based pnictide semiconductors

Abstract

We report a detailed first principles density functional calculations to understand the electronic structure and transport properties of Zn-based pnictides ZnXPn2 (X: Si, Ge, and Sn; Pn: P and As) and ZnSiSb2. The electronic properties calculated using Tran-Blaha modified Becke-Johnson functional reveals the semi-conducting nature, and the resulting band gaps are in good agreement with experimental and other theoretical reports. We find a mixture of heavy and light bands in the band structure which is an advantage for good thermoelectric (TE) properties. The calculated transport properties unveils the favour p-type conduction in ZnXP2 (X: Si, Ge, and Sn) and n-type conduction in ZnGeP2 and ZnSiAs2. Comparison of transport properties of Zn-based pnictides with the prototype chalcopyrite thermoelectric materials implies that the thermopower values of the investigated compounds to be higher when compared with the prototype chalcopyrite thermoelectric materials, together with the comparable values for electrical conductivity scaled by relaxation time. In addition to this, Zn-based pnictides are found to possess higher thermopower than well known traditional TE materials at room temperature and above which motivates further research in these compounds.

Proposal of new stable ABC 2 type ternary semiconductor pnictides K 3 Cu 3 P 2 and K 3 Ni 3 P 2

“…[26][27][28] These properties present the chalcopyrites and pnictides as promising candidates for potential device applications in the fields of semiconductor radiation detectors, 2 electronic, 29 nonlinear optics, 30,31 solar energy, and thermoelectricity. [32][33][34][35][36] Jaffe et al 9 investigated structural and electronic properties of various (II-IV-V 2 ) type compounds using selfconsistent band structure method. Ouahrani et al 15 studied electron localization function, phase transition and compressibility of XSiP 2 (X = Be, Mg, Cd, Zn, Hg) using first principles calculations with WIEN2K and Elk code.…”

“…The ternary chalcopyrites and pnictides semiconductor compounds have attracted a considerable research attention because of their peculiar crystal structure as mentioned above and unique physical properties such as high melting point, high index of refraction and nonlinear susceptibility, and so on 26‐28 . These properties present the chalcopyrites and pnictides as promising candidates for potential device applications in the fields of semiconductor radiation detectors, 2 electronic, 29 nonlinear optics, 30,31 solar energy, and thermoelectricity 32‐36 …”

Quasiparticle effects on the linear and nonlinear susceptibility of ZnGeP2

“…Our values are in good agreement with other theoretical reports. 37 The mBJ results are comparable in accuracy with the expensive hybrid and GW methods, with the computing cost as low as the GGA calculations. 39 The mBJ have been wildly used in other system, for example in thermoelectric material ZnGeSb 2 .…”

Pressure-engineered optical properties and emergent superconductivity in chalcopyrite semiconductor ZnSiP2

“…As isoelectronic analogs of III-V zincblende materials, zinc-based chalcopyrites ZnXPn 2 (X = Si, Ge, and Sn; Pn = P, As, and Sb) have recently attracted great attention because of their potential technological applications in nonlinear optics, optoelectronics, and photovoltaics [1][2][3][4][5][6][7][8][9][10] . For instance, ZnGeP 2 can be applied to nonlinear optical devices based on its large nonlinear coefficient, birefringence, and large-area growth availability 3 .…”