相关论文: Extrinsic point defects in aluminum antimonide

We have performed first-principles investigations on the native defects in the full Heusler alloys Co$_2$Ti$Z$ ($Z$ one of the group IV elements Si, Ge, Sn), determining their formation energies and how they influence the transport…

Antimony sulfide (Sb2S3) and selenide (Sb2Se3) are emerging earth-abundant absorbers for photovoltaic applications. Solar cell performance depends strongly on charge carrier transport properties but these remain poorly understood in Sb2X3.…

Electrides are an emerging class of materials with highly-localized electrons in the interstices of a crystal that behave as anions. The presence of these unusual interstitial quasi-atom (ISQ) electrons leads to interesting physical and…

Improving the thermoelectric efficiency is one of the greatest challenges in materials science. The recent discovery of excellent thermoelectric performance in simple orthorhombic SnSe crystal offers new promise in this prospect [Zhao et…

A first-principles study of the structural and electronic properies of carbon impurities in CuIn$_{1-x}$Ga$_x$Se$_{2}$ is presented. Carbon is present in organic molecules in the precursor solutions used in nonvacuum growth methods, making…

CsSnI3 perovskite is a promising thin-film semiconductor with high intrinsic conductivity for various device applications (thermoelectric, photovoltaics, etc.). Stoichiometric CsSnI3 owns high-density of defects and structural imperfections…

The electron and hole effective masses of kesterite (KS) and stannite (ST) structured Cu_2Zn-IV-VI_4 (IV = Sn, Ge, Si and VI = S, Se) semiconductors are systematically studied using first-principles calculations. We find that the electron…

Interstitial defects are inevitably present in doped semiconductors that enable modern-day electronic, optoelectronic or thermoelectric technologies. Understanding of stability of interstitials and their bonding mechanisms in the silicon…

We investigate the effect due to background impurities embedded in the region of two-dimensional electron gases to the magnetotransport. These impurities are achieved by homogeneously incorporating Si atoms in single quantum wells of high…

We present the average abundances of the intermediate elements obtained by performing a stacked analysis of all the galaxy clusters in the archive of the X-ray telescope ASCA. We determine the abundances of Fe, Si, S, and Ni as a function…

Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall efficiency. Recent advances in first-principles calculations of…

The inconclusive results of the previous first-principles studies on the \S3 \ grain boundaries (GBs) in \CISe\ reveal the importance of employing a method that can correctly describe the electronic structure of this solar-cell material. We…

The diversity of halide materials related to important solar energy systems such as CsPbX3 (X = Cl, Br, I) is explored by introducing the transition metal element Fe. In particular a new compound, Cs3Fe2Br9 (space group P6_3/mmc with a =…

The spectroscopic characteristics of systems with adsorbed d impurities on noble metal surfaces should depend on the number and geometric arrangement of the adsorbed atoms and also on their d band filling. Recent experiments using scanning…

As a newly identified single-crystalline van der Waals dielectric with a high dielectric constant, Bi2SeO5 plays a pivotal role in advancing 2D electronic devices. In this work, we systematically investigate the defect properties of Bi2SeO5…

It is generally assumed that one solute atom will occupy only one lattice site in a substitutional solid solution. We here report an interesting discovery by first-principles calculations that a large solute atom can replace multiple matrix…

As a possible alternative to organic-inorganic hybrid perovskite halide, inorganic Cs2SnI6 has drawn more and more research attention recently. In order to find more Cs2SnI6 derivatives as the potential solar cell absorber materials, I-…

Arsenene, a new group V two-dimensional (2D) semiconducting material beyond phosphorene and antimonene, has recently gained an increasing attention owning to its various interesting properties which can be altered or intentionally…

Extreme lattice-mismatched III-V nitrides, such as Bi-incorporated GaN, have been realized experimentally thanks to recent advances in epitaxial growth and characterization techniques. However, theoretical insights into defect-related…

We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects and carbon clusters in the 4H polytype of silicon carbide (4H-SiC) under a carbon-rich condition. We applied a…