Materials Literature
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Antiferromagnets (AFs) attract much attention due to potential applications in spintronics. Both the electric current and the electric field are considered as tools suitable to control properties and the Néel vector direction of AFs. Among AFs, CuMnAs has been shown to exhibit specific properties that result in the ex…
In this publication we introduce SAMPLE, a structure search approach for commensurate organic monolayers on inorganic substrates. Such monolayers often show rich polymorphism with diverse molecular arrangements in differently shaped unit cells. Determining the different commensurate polymorphs from first principles po…
We report on the electronic properties of GaN$(1\bar{1}00)$ and $(0001)$ surfaces after three different and subsequent device processing compatible cleaning steps: HCl etching, annealing at $400$ $^\circ$C in N$_2$ atmosphere, and O$_2$ plasma exposure. The surface electronic properties are quantified, in the dark and…
Gray tin, also known as α-Sn, has been attracting research interest recent years due to its topological nontrivial properties predicted theoretically. The Dirac linear band dispersion has been proved experimentally by angle resolved photoemission spectroscopy. We have grown a series of α-Sn thin film samples in two ty…
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is very challenging due to the nontrivial, nonlocal nature of these interactions. We…
Materials either have a high hardness or excellent ductility, but rarely both at the same time. ${\mathrm{Mo}}_{2}\mathrm{BC}$ is one of the only crystalline materials that simultaneously has a high Vickers hardness and is also moderately ductile. The origin of this unique balance is revealed here using stress-strain…
Imaging techniques using nitrogen-vacancy centers in diamond are appealing for characterizing two-dimensional devices and materials, but their compatibility with gated devices is largely unexplored. This work uses wide-field N-$V$ techniques to examine graphene field-effect transistors fabricated on the diamond's surf…
Oxygen defects govern the behavior of a range of materials spanning catalysis, quantum computing, and nuclear energy. Understanding and controlling these defects is particularly important for the safe use, storage, and disposal of actinide oxides in the nuclear fuel cycle, since their oxidation state influences fuel l…
Understanding the mechanisms of thermal conduction in graphene is a longstanding research topic due to its high thermal conductivity. Studies based on the Peierls-Boltzmann transport equation (PBTE) have revealed many unique phonon transport properties in graphene, but most previous works considered only three-phonon…
Understanding the interplay between the structural, chemical and physical properties of nanomaterials is crucial for designing new devices with enhanced performance. In this regards, doping of metal oxides is a general strategy to tune size, morphology, charge, lattice, orbital and spin degrees of freedoms and has bee…
Materials containing non-Kramers magnetic ions can show unusual quantum excitations because of the exact mapping of the two-singlet crystal-field ground state to a quantum model of Ising spins in a transverse magnetic field. Here, we model the magnetic excitation spectrum of garnet-structured Ho3Ga5O12, which has a tw…
In recent years, several relatively similar empirical models of titanium dioxide have been proposed as reparameterisations of the potential of Matsui and Akaogi, with the Buckingham interaction replaced by a Lennard-Jones interaction. However, because of the steepness of the repulsive region of the Lennard-Jones poten…
Carbene-metal-amides (CMAs) are a promising family of donor-bridge-acceptor molecular charge-transfer emitters for organic light-emitting diodes (OLEDs). Here a universal approach is introduced to tune the energy of their charge-transfer emission. A shift of up to 210 meV is achievable in the solid state via dilution…
A hydrothermal strategy for preparing boron and nitrogen codoped carbon quantum dots was studied using the precursors of p -amino salicylic acid, boric acid and ethylene glycol dimethacrylate. The boron and nitrogen codoped carbon quantum dots have high fluorescence intensity, good monodispersity, high stability, supe…
The reliable, selective, and fast detection of the inorganic and organic gases in indoor and outdoor air and industrial processes is a huge challenge for environmental sustainability, healthier life, and disease control and diagnosis. Metal oxides have been frequently explored as highly sensitive receptor elements in…
Porous structure possesses full potentials to develop high-performance thermoelectric materials with low lattice thermal conductivity. In this study, the n -type porous nanostructured Bi 2 Te 3 pellet is fabricated by sintering Bi 2 Te 3 nanoplates synthesized with a facile solvothermal method. With adequate sublimati…
The pursuit of antibacterial properties on the surfaces of food container, medical equipment, and pharmaceutical tanks has been a compelling challenge for decades. Inspired by the biomimetic superhydrophobic surfaces that have self-cleaning, antifog, antisnow, and reduced bacterial adhesion properties, we use a simple…
Abstract Noble metals, despite their expensiveness, display irreplaceable roles in widespread fields. To acquire novel physicochemical properties and boost the performance‐to‐price ratio for practical applications, one core direction is to engineer noble metals into nanostructured porous networks. Noble metal foams (N…
Polymers that depolymerize end-to-end upon cleavage of their backbones or end-caps, often termed “self-immolative” polymers (SIPs), have garnered significant interest in recent years. They can be distinguished from other degradable and stimuli-responsive polymers by their ability to provide amplified responses to stim…
Abstract “Water‐in‐salt” (WIS) electrolytes with wide electrochemical stability windows (ESWs) have made a breakthrough in energy density of aqueous batteries and supercapacitors (SCs), but the sluggish ion diffusion limits their widespread application. Although the ion diffusion of WIS electrolytes can be improved by…