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Title: Defect identification based on first-principles calculations for deep level transient spectroscopy

Journal Article · · Applied Physics Letters
DOI: https://doi.org/10.1063/1.5047808 · OSTI ID:1611495
 [1];  [2]; ORCiD logo [3]; ORCiD logo [4];  [5]; ORCiD logo [6]; ORCiD logo [4]
  1. Univ. of California, Santa Barbara, CA (United States); DOE/OSTI
  2. Flatiron Inst., New York, NY (United states); Stony Brook Univ., NY (United States). Dept. of Physics and Astronomy
  3. Univ. of Cambridge (United Kingdom). Cavendish Lab.
  4. Univ. of California, Santa Barbara, CA (United States)
  5. Naval Research Lab. (NRL), Washington, DC (United States)
  6. Center for Physical Sciences and Technology (FTMC), (Lithuania)
+ Show Author Affiliations

Deep level transient spectroscopy (DLTS) is used extensively to study defects in semiconductors. We demonstrate that great care should be exercised in interpreting activation energies extracted from DLTS as ionization energies. We show how first-principles calculations of thermodynamic transition levels, temperature effects of ionization energies, and nonradiative capture coefficients can be used to accurately determine actual activation energies that can be directly compared with DLTS. Our analysis is illustrated with hybrid-functional calculations for two important defects in GaN, which have similar thermodynamic transition levels and shows that the activation energy extracted from DLTS includes a capture barrier that is temperature dependent, unique to each defect, and, in some cases, large in comparison to the ionization energy. By calculating quantities that can be directly compared with the experiment, first-principles calculations thus offer powerful leverage in identifying the microscopic origin of defects detected in DLTS.

Research Organization:
Univ. of California, Santa Barbara, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
SC0010689
OSTI ID:
1611495
Journal Information:
Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 19 Vol. 113; ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (7)

Electrical charge state identification and control for the silicon vacancy in 4H-SiC text January 2019
Deep‐Level Defects and Impurities in InGaN Alloys journal April 2020
Electrical charge state identification and control for the silicon vacancy in 4H-SiC journal December 2019
The complex defect chemistry of antimony selenide journal January 2019
Quantum defects by design journal October 2019
Dual-color-sub-bandgap-light-excited isothermal capacitance transient spectroscopy for quick measurement of carbon-related hole trap density in n-type GaN journal February 2020
Electrical charge state identification and control for the silicon vacancy in 4H-SiC text January 2019

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Activation energies
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Deep level transient spectroscopy
Density functional theory
First-principle calculations
Hybrid density functional calculations
Physics
Semiconductors