Effective scheme to determine accurate defect formation energies and charge transition levels of point defects in semiconductors

Abstract

We propose an effective method to accurately determine the defect formation energy E f and charge transition level ε of the point defects using exclusively cohesive energy E coh and the fundamental band gap E g of pristine host materials. We find that E f of the point defects can be effectively separated into geometric and electronic contributions with a functional form: E f = χE coh + λE g , where χ and λ are dictated by the geometric and electronic factors of the point defects (χ and λ are defect dependent). Such a linear combination of E coh and E g reproduces E f with an accuracy better than 5% for electronic structure methods ranging from hybrid densityfunctional theory (DFT) to many-body random-phase approximation (RPA) and experiments. Accordingly, ε is also determined by E coh /E g and the defect geometric/electronic factors. The identified correlation is rather general for monovacancies and interstitials, which holds in a wide variety of semiconductors covering Si, Ge, phosphorenes, ZnO, GaAs, and InP, and enables one to obtain reliable values of E f and ε of the point defects for RPA and experiments based on semilocal DFT calculations.

Halogen-Doping Effect on the Delithiation and Charge Transfer of (Li2S)10 Cluster

“…For the charged defect calculations, an optimized geometry was obtained with PBE and then a single-point energy calculation was performed with the functional HSE06. A similar methodology has been reported for the calculation of the defect formation energies of point defect in semiconductors …”

“…A similar methodology has been reported for the calculation of the defect formation energies of point defect in semiconductors. 36 Three types of charged defects were explored in the pristine and (Li 2 S) 10 halogen-doped clusters, the hole (p 2+ , p + ) and electron (e − ) polarons.…”

Effects of Native Vacancies on Nb-Doped MgH2 Using Density Functional Theory Calculations

“…Regarding to charge defects, nowadays there is not a complete agreement about how to perform the calculations of their formation energy. [43][44][45][46] Under this scenario and continuing the…”

“…Regarding charge defects, nowadays there is no complete agreement about how to perform the calculations of their formation energy. − Under this scenario and continuing the methodology of our previous work, the formation energy E form of a type X vacancy in the charge state q was calculated as where E tot (X q ) is the total energy of the supercell (MgH 2 + Nb) with defects of type X and charge state q and n i corresponds to the number of removed atoms of species i with a chemical potential μ i . For H and Mg species, the chemical potentials are referenced as follows: E ref,H = 1/2 E (H 2 ) and E ref,Mg = E (Mg), the energy per atom of H 2 molecule and energy per atom of Mg bulk, respectively.…”

Phonon characteristics of Si‐doped InAs grown by gas‐source molecular beam epitaxy

“…For preparing appropriate structures to optimize device performance, it is essential to have an accurate knowledge of the site selectivty of n‐ and p‐type dopants . In this respect, a careful selection of defects is crucial for achieving the desired optical and electrical properties. As the dynamical behavior of light defects in semiconductors is intimately related to the optical properties, both Raman scattering spectroscopy (RSS) and Fourier transform infrared (FTIR) absorption measurements are considered powerful tools for investigating their localized vibrational modes (LVMs).…”