Research paperComputational DFTTheoreticalDesign of high-mobility p-type GaN via the piezomobility tensorJie-Cheng Chen, Joshua Leveillee, Chris G. Van de Walle, Feliciano GiustinoarXiv·2025·10.1103/z22d-vlvc·arXiv:2508.06723AbstractGallium nitride (GaN) is a wide-bandgap semiconductor of significant interest for applications in solid-state lighting, power electronics, and radio-frequency amplifiers. An important limitation of this semiconductor is its low intrinsic hole mobility, which hinders the development of p-channel devices and the large-scale integration of GaN CMOS in next-generation electronics. Prior research has explored the use of strain to improve the hole mobility of GaN, but a systematic analysis of all possible strain conditions and their impact on the mobility is lacking. In this study, we introduce a piezomobility tensor notation to characterize the relationship between applied strain and hole mobility in GaN. To map the strain-dependence of the hole mobility, we solve the ab initio Boltzmann transport equation, accounting for electron-phonon scattering and GW quasiparticle energy corrections. We show that there exist three optimal strain configurations, two uniaxial strains and one shear strain, that can lead to significant mobility enhancement. In particular, we predict room-temperature hole mobility of up to 164 cm2/Vs for 2% uniaxial compression and 148 cm2/Vs for 2% shear strain. Our methodology provides a general framework for investigating strain effects on the transport properties of semiconductors from first principles.Read more
Unstrained bulk wurtzite GaN used as the reference system for DFT, DFPT, GW, and aiBTE transport calculations.8 propertiesSimulated Supercell DftGaNStudied MaterialExpand
Research paperComputational DFTTheoreticalDesign of high-mobility p-type GaN via the piezomobility tensorJie-Cheng Chen, Joshua Leveillee, Chris G. Van de Walle, Feliciano GiustinoarXiv·2025·10.1103/z22d-vlvc·arXiv:2508.06723AbstractGallium nitride (GaN) is a wide-bandgap semiconductor of significant interest for applications in solid-state lighting, power electronics, and radio-frequency amplifiers. An important limitation of this semiconductor is its low intrinsic hole mobility, which hinders the development of p-channel devices and the large-scale integration of GaN CMOS in next-generation electronics. Prior research has explored the use of strain to improve the hole mobility of GaN, but a systematic analysis of all possible strain conditions and their impact on the mobility is lacking. In this study, we introduce a piezomobility tensor notation to characterize the relationship between applied strain and hole mobility in GaN. To map the strain-dependence of the hole mobility, we solve the ab initio Boltzmann transport equation, accounting for electron-phonon scattering and GW quasiparticle energy corrections. We show that there exist three optimal strain configurations, two uniaxial strains and one shear strain, that can lead to significant mobility enhancement. In particular, we predict room-temperature hole mobility of up to 164 cm2/Vs for 2% uniaxial compression and 148 cm2/Vs for 2% shear strain. Our methodology provides a general framework for investigating strain effects on the transport properties of semiconductors from first principles.Read more
Unstrained bulk wurtzite GaN used as the reference system for DFT, DFPT, GW, and aiBTE transport calculations.8 propertiesSimulated Supercell DftGaNStudied MaterialExpand
Research paperComputational DFTTheoreticalDesign of high-mobility p-type GaN via the piezomobility tensorJie-Cheng Chen, Joshua Leveillee, Chris G. Van de Walle, Feliciano GiustinoarXiv·2025·10.1103/z22d-vlvc·arXiv:2508.06723AbstractGallium nitride (GaN) is a wide-bandgap semiconductor of significant interest for applications in solid-state lighting, power electronics, and radio-frequency amplifiers. An important limitation of this semiconductor is its low intrinsic hole mobility, which hinders the development of p-channel devices and the large-scale integration of GaN CMOS in next-generation electronics. Prior research has explored the use of strain to improve the hole mobility of GaN, but a systematic analysis of all possible strain conditions and their impact on the mobility is lacking. In this study, we introduce a piezomobility tensor notation to characterize the relationship between applied strain and hole mobility in GaN. To map the strain-dependence of the hole mobility, we solve the ab initio Boltzmann transport equation, accounting for electron-phonon scattering and GW quasiparticle energy corrections. We show that there exist three optimal strain configurations, two uniaxial strains and one shear strain, that can lead to significant mobility enhancement. In particular, we predict room-temperature hole mobility of up to 164 cm2/Vs for 2% uniaxial compression and 148 cm2/Vs for 2% shear strain. Our methodology provides a general framework for investigating strain effects on the transport properties of semiconductors from first principles.Read more
Unstrained bulk wurtzite GaN used as the reference system for DFT, DFPT, GW, and aiBTE transport calculations.8 propertiesSimulated Supercell DftGaNStudied MaterialExpand
Research paperComputational DFTTheoreticalDesign of high-mobility p-type GaN via the piezomobility tensorJie-Cheng Chen, Joshua Leveillee, Chris G. Van de Walle, Feliciano GiustinoarXiv·2025·10.1103/z22d-vlvc·arXiv:2508.06723AbstractGallium nitride (GaN) is a wide-bandgap semiconductor of significant interest for applications in solid-state lighting, power electronics, and radio-frequency amplifiers. An important limitation of this semiconductor is its low intrinsic hole mobility, which hinders the development of p-channel devices and the large-scale integration of GaN CMOS in next-generation electronics. Prior research has explored the use of strain to improve the hole mobility of GaN, but a systematic analysis of all possible strain conditions and their impact on the mobility is lacking. In this study, we introduce a piezomobility tensor notation to characterize the relationship between applied strain and hole mobility in GaN. To map the strain-dependence of the hole mobility, we solve the ab initio Boltzmann transport equation, accounting for electron-phonon scattering and GW quasiparticle energy corrections. We show that there exist three optimal strain configurations, two uniaxial strains and one shear strain, that can lead to significant mobility enhancement. In particular, we predict room-temperature hole mobility of up to 164 cm2/Vs for 2% uniaxial compression and 148 cm2/Vs for 2% shear strain. Our methodology provides a general framework for investigating strain effects on the transport properties of semiconductors from first principles.Read more
Unstrained bulk wurtzite GaN used as the reference system for DFT, DFPT, GW, and aiBTE transport calculations.8 propertiesSimulated Supercell DftGaNStudied MaterialExpand