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Structural transformations in molecules and solids have generally been studied in isolation, while intermediate systems have eluded characterization. We show that a pair of CdS cluster isomers provides an advantageous experimental platform…
The precise energy level alignment between a metal electrode and an organic semiconductor is required to reduce contact resistance and enhance the efficiency of organic-semiconductor-based devices. One of the ways is to include interlayers…
We present a novel transparent conductive support structure for two-dimensional (2D) materials that provides an electronically passive 2D/3D interface while also enabling facile interfacial charge transport. This structure, which comprises…
Kagome metals are prone to charge-density wave (CDW), magnetic, and superconducting phases, with their flat electronic band conducive for correlated physics. In contrast to the weakly correlated $A$V$_3$Sb$_5$ ($A$ = K, Rb, Cs) kagome…
Strong coupling between the electronic states of monolayer transition metal dichalcogenides (TMDC) such as MoS$_2$, MoSe$_2$, WS$_2$, or WSe$_2$, and a two-dimensional (2D) photonic cavity gives rise to several exotic effects. The Dirac…
Conventional approaches to the capture of CO_2 by metal-organic frameworks focus on equilibrium conditions, and frameworks that contain little CO_2 in equilibrium are often rejected as carbon-capture materials. Here we use a statistical…
Direct fired supercritical CO2 (sCO2) power cycles allow for the combustion of gaseous fuels under oxyfuel conditions with inherent carbon capture. As the CO2 is captured intrinsically, the efficiency penalty of capture on the overall plant…
The accurate determination of the preferred ${\rm Si}_{12}{\rm C}_{12}$ isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly…
Using density-functional-theory we study the electronic and structural properties of a monolayer of Cu on the fcc (100) and (111) surfaces of the late 4d transition metals, as well as a monolayer of Pd on Mo bcc(110). We calculate the…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
Next-generation spintronic devices will benefit from low-dimensionality, ferromagnetism, and half-metallicity, possibly controlled by electric fields. We find these technologically-appealing features to be combined with an exotic…
Transition metal carbides have sparked unprecedented enthusiasm as high-performance catalysts in recent years. Still, the catalytic properties of copper (Cu) carbide remain unexplored. By introducing subsurface carbon (C) to Cu(111),…
Enhanced visible light photocatalytic activity of transition metal-doped ceria (CeO2) nanomaterials have experimentally been demonstrated, whereas there are very few reports mentioning the mechanism of this behavior. Here we use…
Traditionally, all superhard carbon phases including diamond are electric insulators and all conductive carbon phases including graphite are mechanically soft. Based on first-principles calculation results, we report a superhard but…
This study illustrates the nature of electronic transport and its transition from one mechanism to another between a metal electrode and MoS2 channel interface in a field effect transistor (FET) device. Interestingly, measurements of the…
Acetic acid, an important industrial chemical, is a key target product for CO2 reduction due to its dual role in carbon utilization and chemical feedstock supply. Although photocatalytic CO2 reduction (PCCR) can generate acetic acid…
We theoretically investigated the coupling between the exciton internal and center-of-mass motions in monolayer transition metal dichalcogenides subjected to a periodic electrostatic potential. The coupling leads to the emergence of…
We demonstrate that the effective spin-exchange coupling $J$ in open-shell nanographene dimers can be precisely tuned via tip-induced dehydrogenation of selected carbon atoms. Using the double ionization potential equation-of-motion…
Charge-density waves (CDWs) are correlated states of matter, where the electronic density is modulated periodically as a consequence of electronic and phononic interactions. Often, CDW phases coexist with other correlated states, such as…
Metal-organic frameworks (MOFs) have emerged as promising materials for carbon capture applications due to their high CO2 capacities and tunable properties. Amongst the many possible MOFs, metal-substituted compounds based on M-DOBDC and…