Anisotropic Thermal Transport in Organic Inorganic Hybrid Crystal beta- ZnTe(en)(0.5)

X Qian and XK Gu and RG Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 28300-28308 (2015).

DOI: 10.1021/acs.jpcc.5b09527

By using the interatomic potential derived from initio simulations, equilibrium molecular dynamics simulations using the Green-Kith relation were carried out to study the elastic constants and thermal conductivity of a layered-Organic inorganic hybrid crystal beta-ZnTe(en)(0.5), whose inorganic ZnTe monolayers are connected by organic ligands ethylenediamine (en) with covalent bonds. As compared to inorganic ZnTe, the results of elastic constants showed that beta-ZnTe(en)(0.5) is much more flexible, especially in terms of the shearing, stiffness. Low thermal conductivity values are found beta-ZnTe(en)(0.5). At 300 K, the thermal conductivities are k(ST) = 1.2 W/m.K in the stacking direction normal to the ZnTe monolayers, k(Am) = 0.8 W/m.K, in the armchair direction, and k(ZZ) = 1.8 W/m.K in the zigzag direction parallel to the ZnTe monolayers, respectively. The low thermal conductivity across the ZnTe monolayers is determined by the mismatch of phonon espectra between. the organic ligands and ZnTe monolayers. The anisotropic thermal conductivity parallel to the ZnTe monolayers is dominated by the different interchain coupling strengths in the armchair and zigzag directions.

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