Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Band energy dependence of defect formation in the topological semimetal Cd 3 As 2

Journal Article · · Physical Review. B
 [1];  [2];  [3];  [2];  [2];  [1];  [2]
  1. Univ. of Colorado, Boulder, CO (United States)
  2. National Renewable Energy Laboratory (NREL), Golden, CO (United States)
  3. King's College, London (United Kingdom)
+ Show Author Affiliations

Cadmium arsenide (Cd3As2) is a prototypical Dirac semimetal that manifests topological properties in a three-dimensional (3D) bulk material. In defect-free Cd3As2, the Fermi level EF lies at a minimum in the density of states at the Dirac point, but experimentally it forms with excess electron carriers and an elevated EF, thereby masking the topological features. Here, to computationally study the self-doping of Cd3As2, we combine density functional theory (DFT) calculations for defect formation energies with quasiparticle self-consistent GW (QSGW) electronic structure calculations. We demonstrate an innate dependence of the point defect formation energies on carrier concentrations and use the QSGW calculated density of states to extrapolate formation energies to arbitrary electron concentrations. This approach allows the quantitative modeling of thermodynamic defect equilibria in topological semimetals and is used to predict how control of growth conditions might be utilized to achieve doping-neutral Cd3As2.

Research Organization:
National Renewable Energy Laboratory (NREL), Golden, CO (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Grant/Contract Number:
AC36-08GO28308; AC02-05CH11231
OSTI ID:
1998674
Alternate ID(s):
OSTI ID: 2221845
Report Number(s):
NREL/JA--5K00-84650; MainId:85423; UUID:6d259f65-ddde-40cf-a311-9b030bae7ffb; MainAdminID:70408
Journal Information:
Physical Review. B, Journal Name: Physical Review. B Journal Issue: 22 Vol. 107; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (49)

Interplay between Composition, Electronic Structure, Disorder, and Doping due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN 2 :O journal January 2019
Widely Tunable Optical and Thermal Properties of Dirac Semimetal Cd 3 As 2 journal February 2020
Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique journal April 2020
Recent developments in transport phenomena in Weyl semimetals journal November 2013
Chemical Principles of Topological Semimetals journal April 2018
The Crystal and Electronic Structures of Cd 3 As 2 , the Three-Dimensional Electronic Analogue of Graphene journal March 2014
A stable three-dimensional topological Dirac semimetal Cd3As2 journal May 2014
Ultrahigh mobility and giant magnetoresistance in the Dirac semimetal Cd3As2 journal November 2014
The role of decomposition reactions in assessing first-principles predictions of solid stability journal January 2019
Large single crystal growth, transport property and spectroscopic characterizations of three-dimensional Dirac semimetal Cd3As2 journal August 2015
Electronic and optical properties of topological semimetal Cd3As2 journal April 2017
Halogen n-type doping of chalcopyrite semiconductors journal January 2005
Calculation of shallow donor levels in GaN journal June 2000
Molecular beam epitaxy of Cd 3 As 2 on a III-V substrate journal December 2016
Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles journal February 2018
Computational Fermi level engineering and doping-type conversion of Mg:Ga 2 O 3 via three-step synthesis process journal June 2021
The GW method journal March 1998
Accurate prediction of defect properties in density functional supercell calculations journal November 2009
Importance of interactions for the band structure of the topological Dirac semimetal Na 3 Bi journal July 2020
Direct link between disorder and magnetoresistance in topological semimetals journal June 2023
Projector augmented-wave method journal December 1994
Periodic boundary conditions in ab initio calculations journal February 1995
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
n -type doping of CuIn Se 2 and CuGa Se 2 journal July 2005
Implementation and performance of the frequency-dependent G W method within the PAW framework journal July 2006
Quasiparticle self-consistent G W method: A basis for the independent-particle approximation journal October 2007
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs journal December 2008
False-positive and false-negative assignments of topological insulators in density functional theory and hybrids journal July 2011
Band-structure calculations for the 3 d transition metal oxides in G W journal February 2013
Convergence of density and hybrid functional defect calculations for compound semiconductors journal September 2013
Electronic phase transitions of bismuth under strain from relativistic self-consistent G W calculations journal March 2015
Three-dimensional Dirac cone carrier dynamics in Na 3 Bi and Cd 3 As 2 journal August 2016
Nonstoichiometry and Weyl fermionic behavior in TaAs journal November 2016
Addendum to “Convergence of density and hybrid functional defect calculations for compound semiconductors” journal December 2017
Thermodynamic signature of Dirac electrons across a possible topological transition in ZrTe 5 journal January 2018
Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene journal October 2009
Strongly Constrained and Appropriately Normed Semilocal Density Functional journal July 2015
Topological Hourglass Dirac Semimetal in the Nonpolar Phase of Ag 2 BiO 3 journal November 2018
Model for the Electronic Structure of Amorphous Semiconductors journal April 1975
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities journal November 1983
Density-Functional Theory of the Energy Gap journal November 1983
Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion journal October 1991
Generalized Gradient Approximation Made Simple journal October 1996
Quasiparticle Self-Consistent G W Theory journal June 2006
Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides journal January 2007
3D Dirac semimetal Cd 3 As 2 : A review of material properties journal December 2018
Defects in C d 3 A s 2 epilayers via molecular beam epitaxy and strategies for reducing them journal December 2019
Direct measurement of a beta function and an indirect check of the Schwinger effect near the boundary in Dirac semimetals journal October 2019
First-principles calculations for point defects in solids journal March 2014

Similar Records

Band Energy Dependence of Defect Formation in the Topological Semimetal Cd3As2
Conference · Tue Nov 14 23:00:00 EST 2023 · OSTI ID:2221845
Challenges to magnetic doping of thin films of the Dirac semimetal Cd3As2
Journal Article · Mon Feb 21 23:00:00 EST 2022 · Physical Review Materials · OSTI ID:1980341
First-principles theory of the Dirac semimetal Cd3As2 under Zeeman magnetic field
Journal Article · Fri Oct 09 00:00:00 EDT 2020 · Physical Review. B · OSTI ID:1853087

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Dirac semimetal
GW method
defect equilibria
density functional theory
density of states
electronic structure
finite-size scaling
first-principles calculations
point defects
topological materials
topological semimetal