相关论文: Asymmetric Planar-to-Dewar Isomerisation in BN-Dop…
The optical properties of a hexagonal Boron Nitride (BN) monolayer across the UV spectrum are studied by tuning its planar buckling. The strong $\sigma\text{-}\sigma$ bond through sp$^2$ hybridization of a flat BN monolayer can be changed…
Excitation of hybrid modes constituted by different material-supported polaritons is a common way to enhance the near-field radiative energy transport, which has fascinating promise in applications of thermal photonics. Here, we investigate…
Surface interaction is extremely important to both fundamental research and practical application. Physisorption can induce shape and structural distortion (i.e. conformational changes) in macromolecular and biomolecular adsorbates, but…
Researchers are currently exploring nanoporous two-dimensional materials, such as hexagonal boron nitride (hBN), as potential desalination membranes. Here, we study the effect of grain boundaries (GBs) and interfacial electrostatic…
Novel uses for 2-dimensional materials like graphene and hexagonal boron nitride (h-BN) are being frequently discovered especially for membrane and catalysis applications. Still however, a great deal remains to be understood about the…
Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces whereas, the role of exchange has received far less attention. Here, by exploiting the subtle…
The unique optoelectronic properties of black phosphorus (BP) have triggered great interest in its applications in areas not fulfilled by other layered materials (LMs). However, its poor stability (fast degradation, i.e. <<1 h for…
Spin defects in hexagonal boron nitride, and specifically the negatively charged boron vacancy (VB) centres, are emerging candidates for quantum sensing. However, the VB defects suffer from low quantum efficiency and as a result exhibit…
Diborane (B$_2$H$_6$) is a promising molecular precursor for atomic precision p-type doping of silicon that has recently been experimentally demonstrated [T. {\v{S}}kere{\v{n}}, \textit{et al.,} Nature Electronics (2020)]. We use density…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Acetaldehyde (AA) isomerization (to vinylalcohol, VA) and decomposition (into either CO+CH$_4$ and H$_2$+H$_2$CCO) is studied using a fully dimensional, reactive potential energy surface represented as a neural network (NN). The NN, trained…
Solar-driven water electrolysis requires high-performance photoelectrodes that exhibit excellent photoabsorption, superior charge transport, and optimized thermal management. In this work, we conducted a first-principles investigation to…
Molecular orientation is a fundamental requisite in the study of stereodirected dynamics of collisional and photoinitiated processes. In this last decade, variable hexapolar electric filters have been developed and employed for the…
The electronic properties of boron-nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated by using density functional calculations. Three different configurations are possible: the carbon atoms may replace a line of…
We use a network of molecularly linked gold nanoparticles (NPSAN: nanoparticles self-assembled network) to demonstrate the electrical detection (conductance variation) of a plasmon-induced isomerization (PII) of azobenzene derivatives…
We present a comparative study of DNA nucleobases [guanine (G), adenine (A), thymine (T), and cytosine (C)] adsorbed on hexagonal boron nitride (\textit{h}-BN) sheet and graphene, using local, semilocal, and van der Waals (vdW)…
Optical heating of plasmonic nanostructures is a critical challenge in nanoscale systems. Although plasmonic effects enable enhanced optical functionalities, the associated temperature rise can degrade performance in heat-sensitive…
Precise control over the electronic and optical properties of defect centers in solid-state materials is necessary for their applications as quantum sensors, transducers, memories, and emitters. In this study, we demonstrate, from first…
The recently discovered spin defects in hexagonal boron nitride (hBN), a layered van der Waals material, have great potential in quantum sensing. However, the photoluminescence and the contrast of the optically detected magnetic resonance…
Spin defects in two-dimensional materials hold significant potential for quantum information technologies and sensing applications. The negatively charged boron vacancy (VB-) in hexagonal boron nitride (hBN) has attracted considerable…