Related papers: Defects responsible for abnormal n-type conductivi…
AgSbTe2 is a well-known thermoelectric material with a high Seebeck coefficient and intrinsically low thermal conductivity, but its behavior under pressure remains largely unexplored. Here we report a systematic investigation of the…
We employ density functional theory to investigate the thermoelectric properties of electron and hole doped PtSb$_2$. Our results show that for doping of 0.04 holes per unit cell (1.5$\times10^{20}$ cm$^{-3}$) PtSb$_2$ shows a high Seebeck…
N-type doping of GaAs nanowires has proven to be difficult because the amphoteric character of silicon impurities is enhanced by the nanowire growth mechanism and growth conditions. The controllable growth of n-type GaAs nanowires with…
The thermoelectric properties of polythiophene (PT) coupled to the Au (111) electrodes are studied based on density functional theory combined with nonequilibrium Green function formalism. Specially, the effect of Li and Cl adsorbents on…
We study theoretically the effects of anisotropy on the thermoelectric performance of $p$-type AgBiSe$_2$. We present an apparent realization of the thermoelectric benefits of one-dimensional "plate-like" carrier pocket anisotropy in the…
We have calculated formation energies and position of the defect levels for all native defects and for a variety of donor and acceptor impurities employing first-principles total-energy calculations. An analysis of the numerical results…
High purity Ge (HPGe) is the key material for gamma ray detector production. Its high purity level (< 2x10^(-4) ppb of doping impurity) has to be preserved in the bulk during the processes needed to form the detector junctions. With the…
The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or trans- parent conducting material. Ba_{2}TeO…
The development of dielectric materials with colossal permittivity is important for the miniaturization of electronic devices and fabrication of high-density energy-storage devices. The electron-pinned defect-dipoles has been recently…
Systemic optimization of thermoelectric materials is arduous due to their conflicting electrical and thermal properties. A strategy based on Design of Experiments and machine learning is developed to optimize the thermoelectric efficiency…
The doping and temperature dependence of the thermodynamic properties in cuprate superconductors is studied based on the kinetic energy driven superconducting mechanism. By considering the interplay between the superconducting gap and…
NaCl-type metal tellurides (MTe) have been widely studied due to unique physical properties. We investigated the In-doping effects on structural and physical properties of Na-Cl type (AgPbBi)(1-x)/3InxTe and the superconducting properties…
Gallium arsenide (GaAs) doped with erbium (Er), a material of interest for optoelectronics and quantum information, has been studied for decades. Yet the formation of Er luminescence centers in the semiconductor host and their properties…
Substitutional doping effectively modulates carrier polarity of semiconducting two-dimensional (2D) transition metal dichalcogenides (TMDs) like MoS2. Although Fe doping typically induces n-type conductivity in monolayer MoS2, anomalous…
A simple model to describe the energetic phase diagram of electron-doped cuprate superconductor is developed. Interband pairing operates between the UHB and the defect states created by doping and supplied by both extincting HB-s. Two…
The Hall effect and its associated anomalies offer an important means for describing superconducting property in cuprate compounds. Here, we investigate the electron- and hole-doping effects (implemented through Al- and Ag-doping,…
TiO$_2$ anatase doped with Co has been recently reported to exhibit room-temperature ferromagnetism. $Ab$ $initio$ study on substitutional Co doping, however, yielded much larger magnetic moment for Co than experiment. Our calculations…
Motivated by a recent theoretical suggestion that doping electrons into various CaAl$_2$Si$_2$-type Zintl phase compounds may give rise to high thermoelectric performance, we explore the possibility of n-type (electron carrier) doping of…
The n-type tensile-strained Ge can be used as high-efficient light-emitting materials. To reveal the influence of n-type doping on the electronic structure of Ge, we have computed the electronic structure of P, As and Sb doped Ge using…
Interfaces between a bulk-insulating topological insulator (TI) and metallic adatoms have been studied using high-resolution, angle-resolved and core-level photoemission. Fe, Nb and Ag were evaporated onto Bi1.5Sb0.5Te1.7Se1.3 (BSTS)…