TY - JOUR
T1 - Ab initio and experimental studies of polarization and polarization related fields in nitrides and nitride structures
AU - Strak, Pawel
AU - Kempisty, Pawel
AU - Sakowski, Konrad
AU - Kaminska, Agata
AU - Jankowski, Dawid
AU - Korona, Krzysztof P.
AU - Sobczak, Kamil
AU - Borysiuk, Jolanta
AU - Beeler, Mark
AU - Grzanka, Ewa
AU - Monroy, Eva
AU - Krukowski, Stanislaw
N1 - Publisher Copyright:
© 2017 Author(s).
PY - 2017/1/1
Y1 - 2017/1/1
N2 - Spontaneous and piezoelectric polarization in the nitrides is analyzed. The slab model was designed and proved to be appropriate to obtain the spontaneous polarization in AlN, GaN and InN. The spontaneous polarization and polarization related electric fields in AlN, GaN and InN were determined using DFT slab calculations. The procedure generates single value of spontaneous polarization in the nitrides. It was shown that Berry phase polarization may be applied to determination of spontaneous polarization by appropriate addition of polarization induced electric fields. The electric fields obtained from slab model are consistent with the Berry phase results of Bernardini et al. The obtained spontaneous polarization values are: 8.69*10-3 C/m2, 1.88*10-3 C/m2, and 1.96*10-3 C/m2 for AlN, GaN and InN respectively. The related Berry phase polarization values are 8.69*10-2 C/m2, 1.92*10-2 C/m2, and 2.86*10-2 C/m2, for these three compounds, respectively. The GaN/AlN multiquantum wells (MQWs) were simulated using ab intio calculations. The obtained electric fields are in good agreement with those derived from bulk polarization values. GaN/AlN MQWs structures, obtained by MBE growth were characterized by TEM and X-ray measurements. Time dependent photoluminescence measurements were used to determine optical transition energies in these structures. The PL obtained energies are in good agreement with ab initio data confirming overall agreement between theoretical and experimental data.
AB - Spontaneous and piezoelectric polarization in the nitrides is analyzed. The slab model was designed and proved to be appropriate to obtain the spontaneous polarization in AlN, GaN and InN. The spontaneous polarization and polarization related electric fields in AlN, GaN and InN were determined using DFT slab calculations. The procedure generates single value of spontaneous polarization in the nitrides. It was shown that Berry phase polarization may be applied to determination of spontaneous polarization by appropriate addition of polarization induced electric fields. The electric fields obtained from slab model are consistent with the Berry phase results of Bernardini et al. The obtained spontaneous polarization values are: 8.69*10-3 C/m2, 1.88*10-3 C/m2, and 1.96*10-3 C/m2 for AlN, GaN and InN respectively. The related Berry phase polarization values are 8.69*10-2 C/m2, 1.92*10-2 C/m2, and 2.86*10-2 C/m2, for these three compounds, respectively. The GaN/AlN multiquantum wells (MQWs) were simulated using ab intio calculations. The obtained electric fields are in good agreement with those derived from bulk polarization values. GaN/AlN MQWs structures, obtained by MBE growth were characterized by TEM and X-ray measurements. Time dependent photoluminescence measurements were used to determine optical transition energies in these structures. The PL obtained energies are in good agreement with ab initio data confirming overall agreement between theoretical and experimental data.
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U2 - 10.1063/1.4974249
DO - 10.1063/1.4974249
M3 - Article
AN - SCOPUS:85009770670
SN - 2158-3226
VL - 7
JO - AIP Advances
JF - AIP Advances
IS - 1
M1 - 015027
ER -