Design of an Oxide Monolayer with High by a Strong Anharmonicity Unit.

In this paper, a new strategy to obtain a transition-metal oxide (TMO) thermoelectric monolayer is demonstrated. We show that the TMO thermoelectric monolayer can be achieved by the replacement of a transition-metal atom with a cluster, which is composed of heavy transition atoms with abundant valence electrons. Specifically, the transition-metal atom in the XO (X = Ti, Zr, Hf) monolayer is replaced by the [Ag] cluster and a stable structure AgO is achieved.

Boosting thermoelectric performance of HfSe monolayer by selectivity chemical adsorption.

In this work, a strategy to boosting thermoelectric (TE) performance of 2D materials is explored. We find that, appropriate chemical adsorption of atoms can effectively increase the TE performance of HfSe monolayer. Our results show that the adsorption of Ni atom on HfSe monolayer (Ni-HfSe) can improve the optimal power factor PF and ZT at 300 K, increased by more than ∼67% and ∼340%, respectively.

Strain Tunable Thermoelectric Material: Janus ZrSSe Monolayer.

Thermoelectric (TE) performance of the Janus ZrSSe monolayer under biaxial strain is systematically explored by the first-principles approach and Boltzmann transport theory. Our results show that the Janus ZrSSe monolayer has excellent chemical, dynamical, thermal, and mechanical stabilities, which provide a reliable platform for strain tuning. The electronic structure and TE transport parameters of the Janus ZrSSe monolayer can be obviously tuned by biaxial strain.

Asymmetric response of electrical conductivity and V valence state to strain in cation-deficient SrVO ultrathin films based on absorption measurements at the V L- and L-edges.

The correlation between electronic properties and epitaxial strain in a cation-deficient system has rarely been investigated. Cation-deficient SrVO films are taken as a model system to investigate the strain-dependent electrical and electronic properties. Using element- and charge-sensitive soft X-ray absorption, V L-edge absorption measurements have been performed for SrVO films of different thicknesses capped with 4 u.