Thermally Induced Irreversible Disorder in Interlayer Stacking of γ-GeSe.

The interlayer stacking shift in van der Waals (vdW) crystals represents an important degree of freedom to control various material properties, including magnetism, ferroelectricity, and electrical properties. On the other hand, the structural phase transitions driven by interlayer sliding in vdW crystals often exhibit thickness-dependent, sample-specific behaviors with significant hysteresis, complicating a clear understanding of their intrinsic nature. Here, the stacking configuration of the recently identified vdW crystal, γ-GeSe, is investigated, and the disordering manipulation of stacking sequence is demonstrated.

Cation-eutaxy-enabled III-V-derived van der Waals crystals as memristive semiconductors.

Novel two-dimensional semiconductor crystals can exhibit diverse physical properties beyond their inherent semiconducting attributes, making their pursuit paramount. Memristive properties, as exemplars of these attributes, are predominantly manifested in wide-bandgap materials. However, simultaneously harnessing semiconductor properties alongside memristive characteristics to produce memtransistors is challenging.

Direct characterization of intrinsic defects in monolayer ReSe on graphene.

Understanding the characteristics of intrinsic defects in crystals is of great interest in many fields, from fundamental physics to applied materials science. Combined investigations of scanning tunneling microscopy/spectroscopy (STM/S) and density functional theory (DFT) are conducted to understand the nature of Se vacancy defects in monolayer (ML) ReSe grown on a graphene substrate. Among four possible Se vacancy sites, we identify the Se4 vacancy close to the Re layer by registry between STM topography and DFT simulated images.

Order-disorder phase transition driven by interlayer sliding in lead iodides.

A variety of phase transitions have been found in two-dimensional layered materials, but some of their atomic-scale mechanisms are hard to clearly understand. Here, we report the discovery of a phase transition whose mechanism is identified as interlayer sliding in lead iodides, a layered material widely used to synthesize lead halide perovskites. The low-temperature crystal structure of lead iodides is found not 2H polytype as known before, but non-centrosymmetric 4H polytype.

Activated chemical bonds in nanoporous and amorphous iridium oxides favor low overpotential for oxygen evolution reaction.

To date, the search for active, selective, and stable electrocatalysts for the oxygen evolution reaction (OER) has not ceased and a detailed atomic-level design of the OER catalyst remains an outstanding (if not, compelling) problem. Considerable studies on different surfaces and polymorphs of iridium oxides (with varying stoichiometries and dopants) have emerged over the years, showing much higher OER activity than the conventionally reported rutile-type IrO. Here, we have considered different metastable nanoporous and amorphous iridium oxides of different chemical stoichiometries.

Defect-mediated ab initio thermodynamics of metastable γ-MoN(001).

Refractory transition metal nitrides exhibit a plethora of polymorphic expressions and chemical stoichiometries. To afford a better understanding of how defects may play a role in the structural and thermodynamics of these nitrides, using density-functional theory calculations, we investigate the influence of point and pair defects in bulk metastable γ-MoN and its (001) surface. We report favorable formation of Schottky defect pairs of neighboring Mo and N vacancies in bulk γ-MoN and apply this as a defect-mediated energy correction term to the surface energy of γ-MoN(001) within the ab initio atomistic thermodynamics approach.

Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111).

Ultrathin oxidic layers of Mo (i.e. O/Mo) on the Au(111) substrate are investigated using first-principles density-functional theory calculations.