Origin of high thermoelectric performance with a wide range of compositions for BiSbTe single quintuple layers.

Composition regulation of semiconductors can engineer the band structures and hence optimize their properties for better applications. Herein, we report a BiSbTe (BST) single QL with high ZT values (∼1.2 to ∼1.

Coincident modulation of lattice and electron thermal transport performance in MXenes via surface functionalization.

Efficiently modulating the thermal transport performance of materials including MXenes is highly desired as heat transfer is critical in a wide range of applications. However, the design principles for MXenes to achieve optimized thermal conductivity are not yet understood. Herein we highlight that the thermal conductivity modulation can be achieved by altering the surface fuctionalization, which also exhibits unexpected coincident effects on both the lattice and electron contribution to thermal transport.

Pressure-induced reversible amorphization and an amorphous-amorphous transition in Ge₂Sb₂Te₅ phase-change memory material.

Ge(2)Sb(2)Te(5) (GST) is a technologically very important phase-change material that is used in digital versatile disks-random access memory and is currently studied for the use in phase-change random access memory devices. This type of data storage is achieved by the fast reversible phase transition between amorphous and crystalline GST upon heat pulse. Here we report pressure-induced reversible crystalline-amorphous and polymorphic amorphous transitions in NaCl structured GST by ab initio molecular dynamics calculations.