DASP: Defect and Dopant ab-initio Simulation Package

@article{Huang2022DASPDA,
  title={DASP: Defect and Dopant ab-initio Simulation Package},
  author={Menglin Huang and Z. Zheng and Zhenxing Dai and Xin Guo and Shanshan Wang and Lilai Jiang and Jinchen Wei and Shiyou Chen},
  journal={Journal of Semiconductors},
  year={2022},
  volume={43}
}
In order to perform automated calculations of defect and dopant properties in semiconductors and insulators, we developed a software package, the Defect and Dopant ab-initio Simulation Package (DASP), which is composed of four modules for calculating: (i) elemental chemical potentials, (ii) defect (dopant) formation energies and charge-state transition levels, (iii) defect and carrier densities and (iv) carrier dynamics properties of high-density defects. DASP uses the materials genome database… 
4 Citations

Identifying the ground state structures of point defects in solids

Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard approach of

Defect and Doping Properties of Two-Dimensional PdSe2

References

SHOWING 1-10 OF 67 REFERENCES

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 emerged as a

Comparative study of ab initio nonradiative recombination rate calculations under different formalisms

Nonradiative carrier recombination is of both great applied and fundamental importance, but the correct ab initio approaches to calculate it remain to be inconclusive. Here we used five different

Accurate prediction of defect properties in density functional supercell calculations

The theoretical description of defects and impurities in semiconductors is largely based on density functional theory (DFT) employing supercell models. The literature discussion of uncertainties that

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 advancements have enabled

First-principles calculations for defects and impurities: Applications to III-nitrides

First-principles calculations have evolved from mere aids in explaining and supporting experiments to powerful tools for predicting new materials and their properties. In the first part of this

First-principles theory of nonradiative carrier capture via multiphonon emission

We develop a practical first-principles methodology to determine nonradiative carrier capture coefficients at defects in semiconductors. We consider transitions that occur via multiphonon emission.

Defect levels through hybrid density functionals: Insights and applications

Hybrid density functional calculations applied to defect charge transition levels are explored in the attempt to overcome the band‐gap problem of semilocal density functionals. Charge transition

First-principles exploration of defect-pairs in GaN

Using first-principles calculations, we explored all the 21 defect-pairs in GaN and considered 6 configurations with different defect-defect distances for each defect-pair. 15 defect-pairs with short
...