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
 

Crystal Growth and Atom Diffusion in (Cu)ZnTe/CdTe via Molecular Dynamics

Journal Article · · IEEE Journal of Photovoltaics
 [1];  [2];  [3];  [4];  [5];  [6];  [1]
  1. Univ. of Texas, El Paso, TX (United States)
  2. Univ. of Texas, El Paso, TX (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  3. Colorado School of Mines, Golden, CO (United States); REEL Solar, San Jose, CA (United States)
  4. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  5. Univ. of Texas, El Paso, TX (United States); Univ. of California, Berkeley, CA (United States)
  6. Colorado School of Mines, Golden, CO (United States)
+ Show Author Affiliations

Molecular dynamics (MD) simulations and experimental evaporation were applied to study the growth of evaporated (Cu)ZnTe on mono- and polycrystalline CdTe. The simulated structures show polytypism and polycrystallinity, including texturing and grain boundaries, diffusion, and other phenomena in excellent qualitative agreement with experimental atomic probe tomography, transmission electron microscope, and secondary ion mass spectrometry. Results show formation of Cu clusters in nonstoichiometric growths even at early stages of deposition. Results also show significantly faster diffusion along defected regions (uncorrelated CdTe grain boundaries) as compared with more highly crystalline areas (high-symmetry grain boundaries and pristine regions). Activation energies and pre-exponential factors of Cu, Zn, and Te diffusion were determined using simulation. The MD model captures crystal growth phenomena with a high degree of fidelity.

Research Organization:
Sandia National Laboratories (SNL-CA), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
Grant/Contract Number:
AC04-94AL85000; EE0005958
OSTI ID:
1474058
Report Number(s):
SAND--2018-10163J; 667923
Journal Information:
IEEE Journal of Photovoltaics, Journal Name: IEEE Journal of Photovoltaics Journal Issue: 2 Vol. 8; ISSN 2156-3381
Publisher:
IEEECopyright Statement
Country of Publication:
United States
Language:
English

Cited By (1)

Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe journal April 2019

Figures / Tables (9)

Fig. 1(p. 3)figure Fig. 1
Fig. 2(p. 3)figure Fig. 2
Fig. 3(p. 3)figure Fig. 3
Fig. 4(p. 4)figure Fig. 4
Fig. 5(p. 5)figure Fig. 5
Fig. 6(p. 5)figure Fig. 6
Table I(p. 5)table Table I
Fig. 7(p. 6)figure Fig. 7
Table II(p. 6)table Table II

Similar Records

The roles of ZnTe buffer layers on CdTe solar cell performance
Journal Article · Tue Dec 29 23:00:00 EST 2015 · Solar Energy Materials and Solar Cells · OSTI ID:1579808
Analysis of Cu Diffusion in ZnTe-Based Contacts for Thin-Film CdS/CdTe Solar Cells
Conference · Mon Oct 26 23:00:00 EST 1998 · OSTI ID:6641

Related Subjects

36 MATERIALS SCIENCE
Cadmium telluride (CdTe) diffusion
grain boundaries
molecular dynamics (MD)
polycrystalline
thin films