相关论文: Surface phase diagram of CsSnI$_3$ from first-prin…

Organometallic perovskite is one of the potential materials in the various optoelectronic research fields. This research work demonstrates the synthesis of CH3NH3PbI3-ZnS microrods via one-step spin coating for optoelectronic applications.…

The electronic structure of various (001), (110), and (111)B surfaces of n-type InSb were studied with scanning tunneling microscopy and spectroscopy. The InSb(111)B (3x1) surface reconstruction is determined to be a disordered (111)B (3x3)…

Chalcogenide perovskites, particularly II-IV ABS3 compounds, are a promising class of materials for optoelectronic applications. However, these materials frequently exhibit instability in two respects: 1) a preference for structures…

This work presents a detailed study of the electronic structure, phonon dispersion, Z2 invariant calculation, and Fermi surface of the newly discovered kagome superconductor CsV3Sb5, using density functional theory (DFT). The phonon…

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…

Atomically resolved scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS) are used to gain atomic-scale insights into the heteroepitaxy of lanthanum-strontium manganite (LSMO, La$_{1-x}$Sr$_x$MnO$_{3-{\delta}}$, $x$…

Motivated by recent electron microscopy studies on the Si3N4/rare-earth oxide interfaces, the atomic and electronic structures of bare beta-Si3N4 surfaces are investigated from first principles. The equilibrium shape of a Si3N4 crystal is…

An ideal one-dimensional electronic system is formed along atomic chains on Au-decorated vicinal silicon surfaces but the nature of its low temperature phases has been puzzled for last two decades. Here, we unambiguously identify the low…

We carried out simulative investigations on a non-toxic, lead-free perovskite solar cell (PSC), where Cs2AgBiBr6, P3HT, ZnO nanorod, and C were utilized as the absorber layer, hole transport layer, electron transport layer, and back…

The development of the next generation of optical phase change technologies for integrated photonic and free-space platforms relies on the availability of materials that can be switched repeatedly over large volumes and with low optical…

In the previous decade, there has been a significant advancement in the performance of perovskite solar cells (PSCs), characterized by a notable increase in efficiency from 3.8% to 25%. Nonetheless, PSCs face many problems when we…

We address the stability of the surface phases that occur on the C-side of 3C-SiC($\bar{1} \bar{1} \bar{1}$) at the onset of graphene formation. In this growth range, experimental reports reveal a coexistence of several surface phases. This…

Divalent cations mixed lead halide perovskites with enhanced performances, high stabilities, and reduced toxicity are requisite to make persistent progress in perovskite solar cells. However, the mixing strategy is not reported extensively…

Lead-free all-inorganic halide perovskite solar cells (PSCs) have emerged as a promising alternative to toxic lead-based solar cells and organic solar cells, which have limited stability. This work explores such a PSC with sodium tin…

We address the role of Sn-substitution and Pb-vacancy (Pb-$\Box$) in regulating stability and carrier concentration of CH$_3$NH$_3$Pb$_{1-X-Y}$Sn$_X$$\Box_Y$I$_3$ perovskite using density functional theory, where the performance of the…

We have performed first principles study for bismuth crystal structure at pressure from 0~14 GPa based on structure search and quasi-harmonic approximation. A new stable phase with Pbcm symmetry is predicted by structure search method. We…

First principles pseudopotential calculations have been performed for the first time to investigate the phonon dispersion, thermodynamic and optical properties including charge density, Fermi surface, Mulliken population analysis,…

BaZrS3 is a chalcogenide perovskite that has shown promise as a photovoltaic absorber, but its performance is limited because of defects and impurities that have a direct influence on carrier concentrations. Functional dopants that show…

Inorganic cesium lead iodide (CsPbI$_3$) perovskite solar cells (PSCs) have attracted enormous attention due to their excellent thermal stability and optical bandgap (~1.73 eV), well-suited for tandem device applications. However, achieving…

Hybrid perovskites (CH3NH3PbI3) is one of the most promising novel materials for solar harvesting. Toxicity of lead (Pb), however, has always remained a concern. We investigated the electronic structure of complete replacement of Pb by…