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Two-dimensional (2D) materials with lower lattice thermal conductivity and high figure of merit are useful for applications in thermoelectric (TE) devices.In this work,the thermoelectric properties of monolayer Cu2X (X=S,Se) have been systematically researched through first-principles and Boltzmann transport theory.We have verified the dynamic stability of monolayer Cu2X (X=S,Se) through elastic constants and phonon dispersion.The results show that monolayer Cu2X (X=S,Se) together with small lattice constants,resulting in lower phonon vibration modes.Phonon transport calculations confirm that monolayer Cu2Se has lower lattice thermal conductivity (1.93W/mK) than Cu2S (3.25W/mK) at room temperature,which is due to its small Debye temperature and stronger anharmonicity.Moreover,the heavier atomic mass of Se atoms effectively reduces the phonon frequency,resulting in a ultra narrow phonon band gap (0.08THz) and lower lattice thermal conductivity for monolayer Cu2Se.The band degeneracy effect at the VBM of monolayer Cu2X (X=S,Se) significantly increases its carrier effective mass,resulting in higher Seebeck coefficient and lower conductivity under p-type doping.The electric transport calculation at room temperature shows that the conductivity of monolayer Cu2S (Cu2Se) under n-type doping about 1011cm-2 is 2.8×104S/m (4.5×104S/m),obviously superior to their conductivity about 2.6×102S/m (1.6×103S/m) under p-type doping.At the optimum doping concentration for monolayer Cu2S (Cu2Se),the n-type power factor is 16.5mW/mK2(25.9mW/mK2),which is far higher than p-type doping 1.1mW/mK2(6.6mW/mK2).Through the above results,the excellent figure of merit of monolayer Cu2S and Cu2Se under optimal n-type doping at 700 K can approach 1.85 and 2.82,which are higher than 0.38 and 1.7 under optimal p-type doping.The excellent thermoelectric properties of monolayer Cu2S and Cu2Se are comparable to those of many promising thermoelectric materials reported recently.Especially,the figure of merit of monolayer Cu2Se is larger than the well-known high-efficient thermoelectric monolayer SnSe (2.32).Therefore,monolayer Cu2X (X=S,Se) are potential thermoelectric material with excellent performance and good application prospects.Such results provide theoretical basis for the follow-up experiments exploring the practical applications of 2D thermoelectric semi-conductors materials and offer an in-depth insight into the effect of phonon thermal transport on improvement of TE transport properties.
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Keywords:
- First-principles /
- Conductivity /
- Thermal conductivity /
- Thermoelectric
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