相关论文: Carrier Selectivity and Passivation at the Group V…

The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…

Heterostructures of topological insulator Bi$_2$Se$_3$ on transition metal dichalcogenides (TMDCs) offer a new materials platform for studying novel quantum states by exploiting the interplay among topological orders, charge orders and…

Benefit to layer-dependent bandgap, van der Waals materials with surface photovoltaic effect (SPV) enable photodetection over a tunable wavelength range with low power consumption. However, sensitive SPV in the infrared region, especially…

Ultrafast carrier relaxation in the 2D topological insulator (TI) Bi2Se3 [gapped Dirac surface states (SS)] and how it inherits ultrafast relaxation in the 3D TI Bi2Se3 (gapless Dirac SS) remains a challenge for developing new…

Although 2D solids and their vdW heterostructures have garnered much attention recently, their amorphous forms have been less explored. We present a detailed analysis of the structural, electronic, and thermal properties of 2D amorphous…

The short-wave infrared (SWIR) wavelength, especially 1.55 um, has attracted significant attention in various areas such as high-speed optical communication and LiDAR systems. Avalanche photodiodes (APDs) are a critical component as a…

BiVO3F is a promising material used in solar energy conversion systems. Here, we first report the calculated structural, electronic, and surface reaction properties using PBE and hybrid density functionals. We found it is a direct band gap…

We theoretically study transport properties of a two-dimensional electron system on a hydrogen-passivated Si(111) surface in the field-effect-transistor (FET) configuration. We calculate the density and temperature dependent mobility and…

We present the Voigt profile analysis of 132 intervening CIV+CIII components associated with optically-thin HI absorbers at 2.1 < z < 3.4 in the 19 high-quality UVES/VLT and HIRES/Keck QSO spectra. For log N(CIV) = [11.7, 14.1], N(CIII) is…

We investigate theoretically 2D electronic transport in Si:P $\delta$-doped layers limited by charged-dopant scattering. Since the carrier density is approximately equal to the dopant impurity density, the density dependent transport shows…

Spin-active defects in silicon carbide (SiC) are promising quantum light sources for realizing scalable quantum technologies. In different applications, these photoluminescent defects are often placed in a nanostructured host or close to…

Current advancements in battery technologies require electrodes to combine high-performance active material such as Silicon (Si) with two-dimensional materials such as transition metal carbides (MXenes) for prolonged cycle stability and…

Silicon carbide (SiC) hosts a number of point defects that are being explored as single-photon emitters for quantum applications. Unfortunately, these quantum emitters lose their photostability when placed in proximity to the surface of the…

Intercalation is an established technique for tailoring the electronic structure of epitaxial graphene. Moreover, it enables the synthesis of otherwise unstable two-dimensional (2D) layers of elements with unique physical properties…

Numerous efforts have been devoted to improve the electronic and optical properties of III-V compound materials via reduction of their nonradiative states, aiming at highly-efficient III-V sub-micrometer devices. Despite many advances,…

By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…

Searching the novel 2D semiconductor is crucial to develop the next-generation low-dimensional electronic device. Using first-principles calculations, we propose a class of unexplored binary V-V compound semiconductor (PN, AsN, SbN, AsP,…

Interfaces between two topological insulators are of fundamental interest in condensed matter physics. Inspired by experimental efforts, we study interfacial processes between two slabs of BiSbTeSe2 (BSTS) via first principles calculations.…

It has been shown that the first C layer on the SiC(0001)(2{\times}2)C surface already exhibits graphene-like electronic structure, with linear pi bands near the Dirac point. Indeed, the (2{\times}2)C reconstruction, with a Si adatom and C…

Here, we quantitatively determine the impact of III-V/Si interface atomic configuration on the wetting properties of the system. Based on a description at the atomic scale using density functional theory, we first show that it is possible…