78 citations · 103 across the 11 of their papers we have counts for
13 papers
Optical properties of Ag, Au, and Cu from first principles
Xiao Zhang, Emmanouil Kioupakis
We present a comprehensive framework for investigating the optical response of metals from first principles that combines density functional theory, many-body perturbation theory,…
Thermodynamic and electronic properties of rutile SnGeO alloys from first principles
Yann L. Müller, Alp Umut Kurbay, Xiao Zhang +2
Rutile SnGeO alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principl…
Origin of shallow n-type doping in AlN and Al-rich AlGaN
Yujie Liu, Sieun Chae, Emmanouil Kioupakis
Achieving efficient n-type doping in AlN, a representative ultrawide bandgap (UWBG) semiconductor, remains a longstanding challenge that limits its application in high-power electr…
Electron mobility in AlN from first principles
Amanda Wang, Nick Pant, Woncheol Lee +3
Aluminum nitride is a promising ultra-wide band gap semiconductor for optoelectronics and power electronics. However, its practical applications have been limited by challenges wit…
Extreme-Band-Gap Semiconductors with Shallow Dopants and Mobile Carriers
Sieun Chae, Nocona Sanders, Kelsey A. Mengle +8
The conventional distinction between semiconductors and insulators is often based on the magnitude of the band gap, with materials exhibiting gaps wider than 3 eV typically classif…
Cubic BeB: A metastable -type conductive material from first principles
Xiao Zhang, Shashi Mishra, Elena R. Margine +1
Boron forms a wide variety of compounds with alkaline earth elements due to its unique bonding characteristics. Among these, binary compounds of Be and B display particularly rich…
Ab initio thermal conductivity of GeSnO alloys
Xiao Zhang, Emmanouil Kioupakis
Rutile GeO2 is an emerging ultra-wide band gap semiconductor (UWBG) that has demonstrated excellent potential for applications in power electronic devices. Alloys of rutile SnO2, a…
Impact of Quantum Well Thickness on Efficiency Loss in InGaN/GaN LEDs: Challenges for Thin-Well Designs
Xuefeng Li, Nick Pant, Sheikh Ifatur Rahman +4
We investigate the impact of quantum well (QW) thickness on efficiency loss in c-plane InGaN/GaN LEDs using a small-signal electroluminescence (SSEL) technique. Multiple mechanisms…
Efficient First-Principles Framework for Overdamped Phonon Dynamics and Anharmonic Electron-Phonon Coupling in Superionic Materials
Yuxuan Wang, Marios Zacharias, Xiao Zhang +4
Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon c…
Enhancing light emission with electric fields in polar nitride semiconductors
Nick Pant, Rob Armitage, Emmanouil Kioupakis
Significant effort has been devoted to mitigating polarization fields in nitride LEDs, as these fields are traditionally viewed as detrimental to light emission, particularly for r…
Phonon screening of excitons in atomically thin semiconductors
Woncheol Lee, Antonios M. Alvertis, Zhenglu Li +4
Atomically thin semiconductors, encompassing both 2D materials and quantum wells, exhibit a pronounced enhancement of excitonic effects due to geometric confinement. Consequently,…
Carrier confinement and alloy disorder exacerbate Auger-Meitner recombination in AlGaN ultraviolet light-emitting diodes
Nick Pant, Kyle Bushick, Andrew McAllister +3
The quantum efficiency of AlGaN ultraviolet light-emitting diodes (LEDs) declines (droops) at increasing operating powers due to Auger-Meitner recombination (AMR). Using first-prin…
Electron and hole mobility of rutile GeO from first principles: an ultrawide-band-gap semiconductor for power electronics
Kyle Bushick, Kelsey A. Mengle, Sieun Chae +1
Rutile germanium dioxide (r-GeO) is a recently predicted ultrawide-band-gap semiconductor with potential applications in high-power electronic devices, for which the carrier mo…