相关论文: Extrinsic point defects in aluminum antimonide
Three new phases of ternary transitional metal carbides, namely MAX phases, Nb4SiC3, Nb4GeC3 and Nb4GaC3 were proposed by means of density functional theory, and they were all predicted to be mechanically stable. It was figured out that the…
We report a combined theoretical and experimental search for thermoelectric materials based on semiconducting zinc antimony. Influence of three new doping elements (sodium, potassium and boron) on the electronic properties is investigated…
We studied the effects of point defects and Hg impurities in the electronic properties of bismuth iodide (Bi$_4$I$_4$). Our transport measurements after annealing at different temperatures show that the resistivity of Bi$_4$I$_4$ depends on…
Stochastic incorporation kinetics can be a limiting factor in the scalability of semiconductor fabrication technologies using atomic-precision techniques. While these technologies have recently been extended from donors to acceptors, the…
Cu$_3$SbSe$_4$ is a promising thermoelectric material due to high thermopower ($>400\ \mu$V/K) at 300K and higher. Although it has a simple crystal structure derived from zinc blende structure, previous work has shown that the physics of…
We redetermine the abundances of all iron group nuclei in the Sun, based on neutral and singly-ionised lines of Sc, Ti, V, Mn, Fe, Co and Ni in the solar spectrum. We employ a realistic 3D hydrodynamic model solar atmosphere, corrections…
Understanding degradation processes in lithium ion batteries is essential for improving long term performance and advancing sustainable energy technologies. Tin selenide (SnSe) has emerged as a promising anode material due to the high…
We present a systematic first-principles study of substitutional 3d transition-metal (TM) defects in CsPbI3 using the spin-polarized GGA+U framework. TM incorporation is generally energetically favorable and induces lattice distortions that…
The presence of defects in the narrow-gap semiconductors GaSb and InSb affects their dopability and hence applicability for a range of optoelectronic applications. Here, we report hybrid density functional theory based calculations of the…
Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic…
The antimonides RE2Ir3Sb4 (RE = La, Ce, Pr, Nd) were synthesized by arc-melting of the elements and subsequent annealing or via high-frequence melting. The samples were characterized by X-ray powder diffraction and the four structures were…
The elements germanium (Ge, Z=32), arsenic (As, Z=33), and selenium (Se, Z=34) span the transition from charged-particle or explosive synthesis of the iron-group elements to neutron-capture synthesis of heavier elements. Among these three…
Effects of doping on morphology of iron carbide (cementite) nanowires have been explored by first principle electronic structure calculations. We examined the role of several realistic impurities (Si, Mn, V, P and S) in the formation…
This study presents a first principles investigation of the structural, thermodynamic, electronic, optical and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43m) and hexagonal (P63mc) phases. Both structures are…
The emergence of methyl-ammonium lead halide (MAPbX3) perovskites motivates the identification of unique properties giving rise to exceptional bulk transport properties, and identifying future materials with similar properties. Here, we…
Nowadays, making thermoelectric materials more efficient in energy conversion is still a challenge. In this work, to reduce the thermal conductivity and thus improve the overall thermoelectric performances, point and extended defects were…
To realize high-temperature operation of Si qubits, deep impurity levels with large confinement energy, which are hardly thermally excited, have been introduced into Si wafers. Group II impurity Zn and group VI impurities S and Se, which…
The recent discovery that Cu contamination of Si combined with light exposure has a significant detrimental impact on carrier life-time has drawn much concern within the solar-Si community. The effect, known as the copper-related…
We investigate the possibility that Hf defects exist in the Si channel of HfO2 Si-based metal-oxide-semiconductor devices. We have studied, using ab initio Density Functional Theory calculations, substitutional and interstitial Hf…
The binary Bi-chalchogenides, Bi2Ch3, are widely regarded as model examples of a recently discovered new form of quantum matter, the three-dimensional topological insulator (TI) [1-4]. These compounds host a single spin-helical surface…