Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations

Based on all-electron density functional theory calculations, we systematically investigate the built-in electric fields and valence band offsets in wurtzite InN/GaN(0001) superlattices, where their correlations with biaxial strain, as well as the superlattice geometry, are determined. Both the built-in electric fields (several MV/cm) and the valence band offsets (0.16 –1.1 eV) are found to be strongly dependent on the superlattice geometry and strain growth conditions. Spontaneous polarization and strain-induced piezoelectric polarization are comparable in contribution to the macroscopic electric field. Relative to the fully relaxed superlattices, tensile (compressive) strain significantly weakens (strengthens) the magnitude of the electric field, and decreases (increases) the value of the valence band offset. The results will be valuable in relation to practical heterojunction-based device optimization and design.

[1]  D. J. Carter,et al.  Continuously tunable band gap in GaN/AlN (0001) superlattices via built-in electric field , 2010, Physical Review B.

[2]  Poul Georg Moses,et al.  Band bowing and band alignment in InGaN alloys , 2010 .

[3]  Junqiao Wu,et al.  When group-III nitrides go infrared: New properties and perspectives , 2009 .

[4]  A. Walsh,et al.  Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors , 2009 .

[5]  S. M. Durbin,et al.  InN/GaN valence band offset : high-resolution x-ray photoemission spectroscopy measurements , 2008 .

[6]  S. Gwo,et al.  Cross-sectional scanning photoelectron microscopy and spectroscopy of wurtzite InN/GaN heterojunction : Measurement of intrinsic band lineup , 2008 .

[7]  J. Timler,et al.  Conduction band offset at the InN∕GaN heterojunction , 2007 .

[8]  S. Gwo,et al.  Polarization-induced valence-band alignments at cation- and anion-polar InN∕GaN heterojunctions , 2007 .

[9]  Sandip Ghosh,et al.  Determination of InN-GaN heterostructure band offsets from internal photoemission measurements , 2007, 0706.0583.

[10]  S. Gwo,et al.  Valence band offset of wurtzite InN/AlN heterojunction determined by photoelectron spectroscopy , 2006 .

[11]  C. Shih,et al.  Band Offsets of InN/GaN Interface , 2005 .

[12]  A. Andreev,et al.  Calculation of electric field and optical transitions in InGaN∕GaN quantum wells , 2005 .

[13]  W. Schaff,et al.  Field-induced nonequilibrium electron distribution and electron transport in a high-quality InN thin film grown on GaN , 2004 .

[14]  Jerry R. Meyer,et al.  Band parameters for nitrogen-containing semiconductors , 2003 .

[15]  Jacek A. Majewski,et al.  Pyroelectric properties of Al(In)GaN/GaN hetero- and quantum well structures , 2002 .

[16]  P. Ruggerone,et al.  First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local and gradient-corrected density-functional theory , 2000, cond-mat/0011434.

[17]  B. Delley.  From molecules to solids with the DMol3 approach , 2000 .

[18]  L. Coldren,et al.  Optical properties of InGaN quantum wells , 1999 .

[19]  W. Paszkowicz,et al.  Lattice parameters, density and thermal expansion of InN microcrystals grown by the reaction of nitrogen plasma with liquid indium , 1999 .

[20]  Nicolas Grandjean,et al.  Self-limitation of AlGaN/GaN quantum well energy by built-in polarization field , 1999 .

[21]  Catherine Stampfl,et al.  Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation , 1999 .

[22]  A. Zunger,et al.  Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals , 1998 .

[23]  C. Walle,et al.  Small valence-band offsets at GaN/InGaN heterojunctions , 1997 .

[24]  A. Freeman,et al.  ELECTRIC FIELDS AND VALENCE-BAND OFFSETS AT STRAINED 111 HETEROJUNCTIONS , 1997, cond-mat/9702024.

[25]  Su-Huai Wei,et al.  Valence band splittings and band offsets of AlN, GaN, and InN , 1996 .

[26]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[27]  Hadis Morkoç,et al.  Valence‐band discontinuities of wurtzite GaN, AlN, and InN heterojunctions measured by x‐ray photoemission spectroscopy , 1996 .

[28]  Freeman,et al.  Interface phenomena at semiconductor heterojunctions: Local-density valence-band offset in GaAs/AlAs. , 1987, Physical review. B, Condensed matter.

[29]  Debdeep Jena,et al.  Polarization Effects in Semiconductors , 2008 .

[30]  J. Chyi,et al.  Direct measurement of piezoelectric field in In0.23Ga0.77N/GaN multiple quantum wells by electrotransmission spectroscopy , 2002 .

[31]  B. Delley.  An all‐electron numerical method for solving the local density functional for polyatomic molecules , 1990 .