Related papers: Extraordinary cation-replace-cation antisite defec…
Van der Waals (vdW) materials have greatly expanded our design space of heterostructures by allowing individual layers to be stacked at non-equilibrium configurations, for example via control of the twist angle. Such heterostructures not…
Beryllium (Be) alloys are indispensable in cutting-edge applications due to their unique advantages. However, the scientific understanding about their structure and property is deficient, which greatly restricts their applications within a…
Some van der Waals (vdW) materials exhibit ferroelectricity, making them promising for novel non-volatile memories (NVMs) such as ferroelectric diodes (FeDs). CuInP2S6 (CIPS) is a well-known vdW ferroelectric that has been integrated with…
The layered 5d transition metal oxides like Sr2IrO4 have attracted significant interest recently due to a number of exotic and new phenomena induced by the interplay between the spin-orbit coupling, bandwidth W and on-site Coulomb…
Dopability in semiconductors plays a crucial role in device performance. Using the first-principles density-functional theory calculations, we investigate systematically the doping properties of layered MX2 (M= Mo, W; X=S, Te) by replacing…
Using first-principles pseudopotential method and Boltzmann transport theory, we give a comprehensive understanding of the electronic and phonon transport properties of thermoelectric material BiCuSeO. By choosing proper hybrid functional…
The exceptional electronic, optical and chemical properties of two-dimensional materials strongly depend on the 3D atomic structure and crystal defects. Using Re-doped MoS2 as a model, here we develop scanning atomic electron tomography…
We report a detailed study of the magnetic, transport, and thermodynamic properties of Ce$_2$Te$_5$ single crystals, a layered $f$-electron van der Waals magnet. Four consecutive transitions at $\sim$ 5.2, 2.1, 0.9, and 0.4 K were observed…
We report the structural, mechanical, electronic, optical, thermoelectric properties and spectroscopic limited maximum efficiency (SLME) of oxide double perovskite structure Ba2SbNbO6 and Ba2SbTaO6 compounds. All the investigations were…
Van der Waals heterostructures (VDWHs) exhibit rich properties and thus has potential for applications, and charge transfer between different layers in a heterostructure often dominates its properties and device performance. It is thus…
Semiconducting two-dimensional materials and their heterostructures gained a lot of interest for applications as well as fundamental studies due to their rich optical properties. Assembly in van der Waals heterostacks can significantly…
The newly discovered ternary chalcogenide superconductor Bi$_2$Rh$_3$Se$_2$ has attracted growing attention, which provides an opportunity to explore the interplay between charge density wave (CDW) order and superconductivity. However,…
The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…
We use first-principles simulations to investigate the topological properties of Bi$_2$Se$_3$ thin films deposited on amorphous SiO2, Bi$_2$Se$_3$/a-SiO$_2$, which is a promising substrate for topological insulator (TI) based device…
Titanium dioxide is one of the most widely investigated oxides. This is due to its broad range of applications, from catalysis to photocatalysis to photovoltaics. Despite this large interest, many of its bulk properties have been sparsely…
We present a first-principles study of the electronic, magnetic, and transport properties of the topological insulator Bi$_{2}$Te$_{3}$ doped with Mn atoms in substitutional (Mn$_{\rm Bi}$) and interstitial van der Waals gap positions…
The phase stability of the (Bi2)m(Bi2Te3)n natural superlattices has been investigated through the low temperature solid state synthesis of a number of new binary BixTe1-x compositions. Powder X-ray diffraction revealed that an infinitely…
In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…
We have synthesized a novel europium bismuth sulfofluoride, Eu3Bi2S4F4, by solid-state reactions in sealed evacuated quartz ampoules. The compound crystallizes in a tetragonal lattice (space group I4/mmm, a = 4.0771(1) A, c = 32.4330(6) A,…
Cerium oxide (ceria, CeO2) is one of the most promising mixed ionic and electronic conducting materials. Previous atomistic analysis has covered widely the effects of substitution on oxygen vacancy migration. However, an in-depth analysis…