First-principles calculations for point defects in solids
Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …
decisive impact on their performance in applications. First-principles calculations have …
Understanding do** of quantum materials
Do** mobile carriers into ordinary semiconductors such as Si, GaAs, and ZnO was the
enabling step in the electronic and optoelectronic revolutions. The recent emergence of a …
enabling step in the electronic and optoelectronic revolutions. The recent emergence of a …
Defects and aliovalent do** engineering in electroceramics
Y Feng, J Wu, Q Chi, W Li, Y Yu, W Fei - Chemical reviews, 2020 - ACS Publications
Since the positive influences of defects on the performance of electroceramics were
discovered, investigations concerning on defects and aliovalent do** routes have grown …
discovered, investigations concerning on defects and aliovalent do** routes have grown …
Native defects in bulk and monolayer from first principles
We present an extensive first-principles study of a large set of native defects in MoS 2 in
order to find out the types and concentrations of the most important defects in this system …
order to find out the types and concentrations of the most important defects in this system …
Continuous tuning of persistent luminescence wavelength by intermediate-phase engineering in inorganic crystals
Multicolor tuning of persistent luminescence has been extensively studied by deliberately
integrating various luminescent units, known as activators or chromophores, into certain host …
integrating various luminescent units, known as activators or chromophores, into certain host …
Computationally predicted energies and properties of defects in GaN
Recent developments in theoretical techniques have significantly improved the predictive
power of density-functional-based calculations. In this review, we discuss how such …
power of density-functional-based calculations. In this review, we discuss how such …
Electrostatics-based finite-size corrections for first-principles point defect calculations
Finite-size corrections for charged defect supercell calculations typically consist of image-
charge and potential alignment corrections. Regarding the image-charge correction …
charge and potential alignment corrections. Regarding the image-charge correction …
Numerical study of lead free CsSn0. 5Ge0. 5I3 perovskite solar cell by SCAPS-1D
Lead free perovskite solar cells (PCS) are becoming a distinctly predominant area of study
due to the toxicity and stability hurdles of the lead halide perovskite. Current lead-free …
due to the toxicity and stability hurdles of the lead halide perovskite. Current lead-free …
Density Functional Calculations of Native Defects in CH3NH3PbI3: Effects of Spin–Orbit Coupling and Self-Interaction Error
MH Du - The journal of physical chemistry letters, 2015 - ACS Publications
Native point defects play an important role in carrier transport properties of CH3NH3PbI3.
However, the nature of many important defects remains controversial due partly to the …
However, the nature of many important defects remains controversial due partly to the …
Quantum computing with defects
Identifying and designing physical systems for use as qubits, the basic units of quantum
information, are critical steps in the development of a quantum computer. Among the …
information, are critical steps in the development of a quantum computer. Among the …