A SnSe2 monolayer with the square lattice structure is a potential p-type thermoelectric material with low lattice thermal conductivity and excellent power factor.

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Pentagonal compounds, as a new family of 2D materials, have recently been extensively studied in the fields of electrocatalysis, photovoltaics, and thermoelectrics. Encouraged by the successful synthesis of pentagonal PdSe2,...

Inspired by the experimental achievement of layered LaCuOX (X = S, Se) with superior thermoelectric (TE) performance, the TE properties of Ag‐based isomorphic LaAgOX are systemically investigated by the first‐principles calculation. The LaAgOS and LaAgOSe are direct semiconductors with wide bandgaps of ≈2.50 and ≈2.35 eV. Essential four‐phonon and multiple carrier scattering mechanisms are considered in phonon and electronic transport calculations to improve the accuracy of the figure‐of‐merit (ZT). The p‐type LaAgOX (X = S, Se) shows excellent TE performance on account of the large Seebeck coefficient originated from the band convergency and low thermal conductivity caused by the strong phonon–phonon scattering. Consequently, the optimal ZTs along the out‐of‐plane direction decrease in the order of n‐type LaAgOSe (≈2.88) > p‐type LaAgOSe (≈2.50) > p‐type LaAgOS (≈2.42) > n‐type LaAgOS (≈2.27) at 700 K, and the optimal ZTs of ≈1.16 and ≈1.29 are achieved for p‐type LaAgOS and LaAgOSe at the same temperature. The present work would provide a deep insight into the phonon and electronic transport properties of LaAgOX (X = S, Se), but also could shed light on the way for the rational design of state‐of‐the‐art heteroanionic materials for TE application.

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