Contents
Crystal Structures:
Spacegroup: Pna21 (or Pnb21 with current axes choice).
(NOTE: For crystal modeling purposes, select the spacegroup as Pbn21 )
Point group: C2v
Lattice constants:
Wyckoff positions:
Reference [3]
Synthesis and Growth
MBE Feldberg et al. [9] (2012)
RF-sputter deposition Coronel et al. [10] (2012)
VLS growth [1] Quayle et al. (2013)
RF-sputtering Fioretti et al. [11] (2015)
Electronic band structure
The band gap is direct at Gamma.
Band gap: 2.02 eV [2] Calc. QSGW, 0.8Sigma + zero point motion correction + exciton binding energy at LDA lattice constant
1.8 eV [4] Calc. QSGW, 0.8Sigma + zero point motion correction + exciton binding energy at Expt. lattice constant of [1]
0.55 eV [2] Calc. LDA
1.70 eV [1] Expt. photoluminescence excitation spectroscopy (PLE)
1.42 eV [5] Calc. Hybrid functional HSE
1.9-2.2 eV [5] Expt. absorption (possibly overestimated by Moss-Burstein)
2.09 eV [6] Calc. PBE0 for Pna2_1 structure
1.12 eV [6] Calc. PBE0 for fully disordered structure
2.12-2.38 eV [6] Optical absorption (possibly overestimated by Moss-Burstein)
Effective masses[2]: conduction band minimum m_cx=0.16, m_cy=0.15, m_cz=0.12
valence band maximum splittings and effective masses
Figure 1: Band structure of ZnSnN2 in Pna21 structure [2].
Figure 2: Band structure of ZnSnN2 near valence band maximum.[3]
Figure 3: Density of states and partial density of states of ZnSnN2. [3]
Vibrational properties
There are 12 modes of a2, 11 of a1, b1 and b2 symmetry.
All modes are Raman active. The a1, b1, b2 are IR active and exhibit LO-TO splitting.
The Raman tensors for a1 have xx, yy, zz components, for a2, xy, for b1 xz and for b2 yz components
with x||a, y||b, z||c.
a1 is IR active for z polarization E||c
b1 is IR active for x polarization E||a
b2 is IR active for y polarization E||b
Reference: [7]
Predicted Raman and IR spectra can be found in ref. [7] as well as phonon band structure and density of states.
Measured Raman for disordered ZnSnN2 can be found in Ref. [2]
Born effective charges
Reference [7]
Elastic Properties
Bulk moduli and pressure derivative:
Stiffness and compliance:
Reference: [8]
Piezo-electric constants and spontaneous polarization (C/m^2):
Reference: [8]
Dielectric Properties.
High frequency ε ∞and static dielectric constants ε0
Reference[7]
Index of refraction
Reference: [7]
Non-linear optical coefficients.
Second order non-linear optics coefficients (pm/V):
Reference: [8]
Linear electro-optical coefficients (pm/V):
nx
2.419
d15=d31
-0.99
ny
2.435
d42=d32
-2.96
nz
2.690
d33
9.27
Reference: [8]
References
[1]. P. C. Quayle, K. He, J. Shan, and K. Kash, MRS Commun. 3, 135 (2013).
[3]. A. Punya, W. R. L. Lambrecht, and M. van Schilfgaarde, Phys. Rev. B84, 165204 (2011)
[4]. A. Punya, W. R. L. Lambrecht, Phys. Rev. B 88, 075302 (2013).
[6]. N. Feldberg, J. D. Aldous, W. M. Linhart, L. J. Phillips, K. Durose, P. A. Stampe, R. J. Kennedy, D. O. Scanlon, G. Vardar, R. L. Field et al., Appl. Phys. Lett. 103, 042109 (2013).
[7]. T. R. Paudel and W. R. L. Lambrecht, Phys. Rev. B78,115204 (2008).
[8]. T. R. Paudel, W. R. L. Lambrecht, Phys. Rev. B79, 245205 (2009).
[11]. Angela N.Fioretti , Andriy Zakutayev ,Helio Moutinho ,Celeste Melamed, John D. Perkins , Andrew G.Norman ,Mowafak Al-Jassim , Eric S.Toberer and Adele C. Tamboli, J. Mater. Chem. C3, 11017 (2015).