Related papers: Extrinsic point defects in aluminum antimonide
We observed superconductivity ($T_{c}$ $\simeq$2-3 K) in Li$_{x}$RhB$_{y}$ intermetallics wherein $x$ and $y$ vary over a wide compositional range. The crystal structure consists of cubic unit-cell ($a$ $\simeq$ 12.1 \AA ) with…
We present an extended study of single impurity atoms and atomic swaps in half-metallic CrAs, CrSb and CrSe zinc-blende compounds. Although the perfect alloys present a rather large gap in the minority-spin band, all defects under study,…
The performance of strained silicon as the channel material for transistors has plateaued. Motivated by increasing charge-carrier mobility within the device channel to improve transistor performance, germanium (Ge) is considered as an…
Indium antimonide (InSb) nanowires are used as building blocks for quantum devices because of their unique properties, i.e., strong spin-orbit interaction and large Land\'e g-factor. Integrating InSb nanowires with other materials could…
This work provides a review of crystal growth, crystal structure, compositional details, magnetism, thermodynamic, and transport behavior in the family of the trigonal intermetallic systems Eu$T_2Pn_2$ ($T=$ Cd, Zn; $Pn=$ P, As, Sb; space…
The magnetic and electronic structures of $3d$ impurity atoms from Sc to Zn in ferromagnetic body-centered cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized…
Scattering of carriers with ionized impurities governs charge transport in doped semiconductors. However, electron interactions with ionized impurities cannot be fully described with quantitative first-principles calculations, so their…
Two-dimensional (2D) group V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers…
Antiperovskites share the same structure as perovskites, but allow completely different chemistries and nominal charge states of anions to be stabilized. This gives rise to many interesting phenomena, including septet superconductivity and…
Many cuprate superconductors possess an unusual charge-ordered phase that is characterized by an approximate $d_{x^2-y^2}$ intra-unit cell form factor and a finite modulation wavevector $\bq^\ast$. We study the effects impurities on this…
The interaction of crystalline defects leads to strain hardening in bulk metals. Metals with high stacking fault energy (SFE), such as aluminum, tend to have low strain hardening rates due to an inability to form stacking faults and…
Antimonene is a novel two-dimensional (2D) semiconducting material of group V elements proposed in a recent literature [Zhang et al., Angew. Chem. Int. Ed. 54, 1-5 (2015)]. Using first-principles calculations, we demonstrated that the…
Dome-shape superconductivity phase diagram can commonly be observed in cuprate and iron-based systems via tuning parameters such as charge carrier doping, pressure, bond angle, and etc. We report doping electrons from transition-metal…
Alloys based on the orthorhombic-Ti$_2$AlNb intermetallic phase (O-phase) are promising materials for high-temperature applications in jet engines, given that they can potentially replace Ni-based superalloys in some operating regions of…
The charge accumulation properties of p-i-n perovskite solar cells were investigated using three representative organic and inorganic hole transporting layer (HTLs): a) Poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT:PSS, Al…
Close-packed chalcogenide spinels, such as MgSc$_2$Se$_4$, MgIn$_2$S$_4$ and MgSc$_2$S$_4$, show potential as solid electrolytes in Mg batteries, but are affected by non-negligible electronic conductivity, which contributes to…
Defects play important roles in semiconductors for optoelectronic applications. Common intuition is that defects with shallow levels act as carrier providers and defects with deep levels are carrier killers. Here, taking the Cu defects in…
Ferroelectrics with suitable band gaps have recently attracted attention as candidate solar absorbing materials for photovoltaics. The inversion symmetry breaking may promote the separation of photo-excited carriers and allow voltages…
Three-dimensional topological insulators harbour metallic surface states with exotic properties. In transport or optics, these properties are typically masked by defect-induced bulk carriers. Compensation of donors and acceptors reduces the…
The ferromagnetic topological insulator V:(Bi,Sb)$_2$Te$_3$ has been recently reported as a quantum anomalous Hall (QAH) system. Yet the microscopic origins of the QAH effect and the ferromagnetism remain unclear. One key aspect is the…