2,839 research outputs found
The electronic band structure and optical properties of boron arsenide
We compute the electronic band structure and optical properties of boron
arsenide using the relativistic quasiparticle self-consistent approach,
including electron-hole interactions through solution of the Bethe-Salpeter
equation. We also calculate its electronic and optical properties using
standard and hybrid density functional theory. We demonstrate that the
inclusion of self-consistency and vertex corrections provides substantial
improvement in the calculated band features, in particular when comparing our
results to previous calculations using the single-shot approach and
various DFT methods, from which a considerable scatter in the calculated
indirect and direct band gaps has been observed. We find that BAs has an
indirect gap of 1.674 eV and a direct gap of 3.990 eV, consistent with
experiment and other comparable computational studies. Hybrid DFT reproduces
the indirect gap well, but provides less accurate values for other band
features, including spin-orbit splittings. Our computed Born effective charges
and dielectric constants confirm the unusually covalent bonding characteristics
of this III-V system.Comment: 7 pages, 3 figure
Understanding the limits to short-range order suppression in many-component disordered rock salt lithium-ion cathode materials
Self-regulation mechanism for charged point defects in hybrid halide perovskites
Hybrid halide perovskites such as methylammonium lead iodide (CH3NH3PbI3)
exhibit unusually low free carrier concentrations despite being processed at
low-temperatures from solution. We demonstrate, through quantum mechanical
calculations, that the origin of this phenomenon is a prevalence of ionic over
electronic disorder in stoichiometric materials. Schottky defect formation
provides a mechanism to self-regulate the concentration of charge carriers
through ionic compensation of charged point defects. The equilibrium charged
vacancy concentration is predicted to exceed 0.4% at room temperature. This
behaviour, which goes against established defect conventions for inorganic
semiconductors, has implications for photovoltaic performance
Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction
The Li-Ni-O phase diagram contains several electrochemically active ternary phases. Many compositions and structures in this phase space can easily be altered by (electro-)chemical processes, yielding many more (meta-)stable structures with interesting properties. In this study, we use ab initio random structure searching (AIRSS) to accelerate materials discovery of the Li-Ni-O phase space. We demonstrate that AIRSS can efficiently explore structures (e.g. LiNiO2) displaying dynamic Jahn-Teller effects. A thermodynamically stable Li2Ni2O3 phase which reduces the thermodynamic stability window of LiNiO2 was discovered. AIRSS also encountered many dynamically stable structures close to the convex hull. Therefore, we confirm the presence of metastable Li-Ni-O phases by revealing their structures and properties. This work will allow Li-Ni-O phases to be more easily identified in future experiments and help to combat the challenges in synthesizing Li-Ni-O phases
Native Defects and their Doping Response in the Lithium Solid Electrolyte Li<sub>7</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub>
Understanding the electronic structure of Y<sub>2</sub>Ti<sub>2</sub>O<sub>5</sub>S<sub>2</sub> for green hydrogen production: a hybrid-DFT and GW study
Understanding the electronic structure of Y2Ti2O5S2 for green hydrogen production: a hybrid- DFT and GW study
Combined hybDFT and GW study reveals surface properties and optoelectronic behaviour of Y2Ti2O5S2 for green hydrogen production
py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations
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