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Despite the promising optoelectronic properties of methylammonium lead iodide (MAPbI3)-based perovskite solar cells (PSCs), their commercial viability is hindered by interfacial energy misalignment, suboptimal light absorption, and thermal…
Strong nonradiative recombination has been observed in quasi-one-dimensional antimony selenide, which runs counter to the simple intuition that claims high defect tolerance exists in semiconductors with antibonding state in the valence band…
Organic semiconductors are a promising class of materials for numerous electronic and optoelectronic applications, including solar cells. However, these materials tend to be extremely sensitive to the local environment and surrounding…
Semiconducting transition metal dichalcogenides (TMDs) are promising for flexible high-specific-power photovoltaics due to their ultrahigh optical absorption coefficients, desirable band gaps and self-passivated surfaces. However,…
The complex physics of self-assembly in colloidal crystals on deformable interfaces and surfaces poses interesting possibilities for the designability and synthesis of next-generation metamaterials. The goal of this article is to…
Spin defects in hexagonal boron nitride (hBN) are promising quantum systems for the design of flexible two-dimensional quantum sensing platforms. Here we rely on hBN crystals isotopically enriched with either $^{10}$B or $^{11}$B to…
Properties of the $\omega$ structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations. The thermodynamical stability of the $\omega$ structure…
Hydrogen-rich compounds hold promise as high-temperature superconductors under high pressures. Recent theoretical hydride structures on achieving high-pressure superconductivity are composed mainly of H2 fragments. Through a systematic…
The long-term chemical instability and the presence of toxic Pb in otherwise stellar solar absorber APbX$_{3}$ have hindered their large-scale commercialization. Previously explored ways to achieve Pb-free halide perovskites involved…
Ag(I)-Bi(III)-based semiconductors have gained substantial attention as nontoxic, stable alternatives to lead-halide perovskites for optoelectronics, but are widely limited by carrier localization, which severely restricts diffusion…
We report the observation of superconductivity in the CuIr2Se4 spinel induced by partial substitution of Pt for Ir. The optimal doping level for superconductivity in Cu(Ir1-xPtx)2Se4 is x = 0.2, where Tc is 1.76 K. A superconducting Tc vs.…
Outstanding optoelectronic properties and a facile synthesis render halide perovskite nanocrystals (NCs) a promising material for nanostructure-based devices. However, the commercialization is hindered mainly by the lack of NC stability…
Fe$M_2X_4$ spinels, where $M$ is a transition metal and $X$ is oxygen or sulfur, are candidate materials for spin filters, one of the key devices in spintronics. We present here a computational study of the inversion thermodynamics and the…
After the efficiency of organic photovoltaic (OPV) cells achieved more than 10%, the control of stability and degradation mechanisms of solar cells became a prominent task. The improvement of device efficiency due to incorporation of a…
The effect of spin-orbit coupling (SOC) on the electronic properties of monolayer (ML) PtSe$_2$ is dictated by the presence of the crystal inversion symmetry to exhibit spin polarized band without characteristic of spin splitting. Through…
Despite the exceeding 23\% photovoltaic efficiency achieved in organic-inorganic hybrid perovskite solar cells obtaining, the stable materials with desirable band gap are rare and are highly desired. With the aid of first-principles…
Rock-salt chalcogenide SnTe represents the simplest realization of a topological insulator where a crystal symmetry allows for the appearence of topologically protected metallic states with an even number of Dirac cones on high-symmetry…
Intrinsic and extrinsic ion migration is a very large threat to the operational stability of perovskite solar cells and is difficult to completely eliminate due to the low activation energy of ion migration and the existence of internal…
Perovskite-organic tandem solar cells (P-O TSCs) hold great promise for next-generation thin-film photovoltaics, with steadily improving power conversion efficiency (PCE). However, the development of optimal interconnecting layers (ICLs)…
Lead (Pb) halide perovskites have achieved great success in recent years due to their excellent optoelectronic properties, which is largely attributed to the lone-pair s orbital-derived antibonding states at the valence band edge. Guided by…