相关论文: Defect Properties of Na and K in Cu2ZnSnS4 from Hy…

The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…

This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn$_3$P$_2$ using \emph{ab initio} density functional theory combined with an extensive potential energy landscape search.…

By application of the ac admittance spectroscopy method, the defect state energy distributions were determined in CdTe incorporated in thin film solar cell structures concluded on ZnO, ZnSe, and ZnS buffer layers. Together with the…

Films of Cu-K-In-Se were co-evaporated at varied K/(K+Cu) compositions and substrate temperatures (with constant (K+Cu)/In ~ 0.85). Increased Na composition on the substrate's surface and decreased growth temperature were both found to…

CdTe and its alloy CdTeSe are widely used in optoelectronic devices, such as radiation detectors and solar cells, due to their superior electrical properties. However, the formation of defects and defect complexes in these materials can…

Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…

Carbon nanotubes (CNTs) have recently attracted attention as materials for flexible thermoelectric devices. To provide theoretical guideline of how defects influence the thermoelectric performance of CNTs, we theoretically studied the…

Cu added CdS films were synthesized using spin coating technique at different spin speeds for different time durations. Films were subsequently annealed at different temperatures for different time periods in air to crystallize the phase of…

The incorporation of plasmonic metal nanostructures into semiconducting chalcogenides, in the form of core-shell structures, represents a promising approach to boosting the performance of photodetectors. In this study, we combined Au…

Atomic disorder, a widespread problem in compound crystalline materials, is a imperative affecting the performance of multi-chalcogenide Cu2ZnSn(S, Se)4 (CZTSSe) photovoltaic device known for its low cost and environmental friendliness.…

Cu2ZnSnS(e)4 (CZTS(e)) solar cells have attracted much attention due to the elemental abundance and the non-toxicity. However, the record efficiency of 12.6% for Cu2ZnSn(S,Se)4 (CZTSSe) solar cells is much lower than that of Cu(In,Ga)Se2…

The structural, thermoelectric, and optical properties of $[NH_3-(CH_2)_4-NH_3]CdCl_4$ were studied using Density Functional Theory (DFT) within the ABINIT code. The GGA-PBE functional, plane wave pseudopotentials, a kinetic energy cutoff…

In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. We find that in the absence of passivation on the nanowire…

We have investigated the effect of Sb-deficiency on the thermoelectric figure of merit (zT) of Zn4Sb3 prepared by solid state reaction route. At high temperatures, the Seebeck coefficient (S) and electrical conductivity ({\sigma}) increase…

Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…

The influence of intrinsic defects of 1T-TaS2 on charge density waves (CDW) is studied using scanning tunneling microscopy and spectroscopy (STM, STS), angle-resolved photoelectron spectroscopy (ARPES), and density functional theory (DFT).…

Zinc Phosphide ($Zn_3P_2$) could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping the material. In an effort to understand the mechanism behind this, the…

A comparative study of the structural, optical and morphological properties of Cu2ZnSnS4 (CZTS) thin films prepared by two different techniques was performed. One consists of sequential evaporation of the elemental metallic precursors under…

Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…

Wide-gap Cu(In,Ga)S2 solar cells with In2O3:Sn (ITO) as transparent back contact are evaluated for the application as top cells in tandem devices. The effect of Na on the solar cell performance is investigated by supplying additional Na by…