644 citations · 3k across the 76 of their papers we have counts for
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Do Small Hole Polarons Form in Bulk Rutile TiO?
Shay McBride, Wei Chen, Tanja Cuk +1
Hole transport and localization through small polarons is essential to the performance of TiO in photocatalysis applications. The existence of small hole polaron in bulk rutile…
Atomistic understanding of hydrogen coverage on RuO2(110) surface under electrochemical conditions from ab initio statistical thermodynamics
Lei Zhang, Jan Kloppenburg, Chia-Yi Lin +6
Understanding the dehydrogenation of transition metal oxide surfaces under electrochemical potential is critical to the control of important chemical processes such as the oxygen e…
Optical and plasmonic properties of high electron density epitaxial and oxidative controlled titanium nitride thin films
Ikenna Chris-Okoro, Sheilah Cherono, Wisdom Akande +16
This work reports a pulsed laser-assisted synthesis, detailed structural characterization, and study of plasmonic properties of three sets of TiN/TiNO thin films with high electron…
Low-Temperature Synthesis of Stable CaZnP Zintl Phosphide Thin Films as Candidate Top Absorbers
Shaham Quadir, Zhenkun Yuan, Guillermo Esparza +14
The development of tandem photovoltaics and photoelectrochemical solar cells requires new absorber materials with band gaps in the range of ~1.5-2.3 eV, for use in the top cell pai…
Observation of Extraordinary Vibration Scatterings Induced by Strong Anharmonicity in Lead-Free Halide Double Perovskites
Guang Wang, Jiongzhi Zheng, Jie Xue +5
Lead-free halide double perovskites provide a promising solution for the long-standing issues of lead-containing halide perovskites, i.e., the toxicity of Pb and the low stability…
Ineffectiveness of Formamidine in Suppressing Ultralow Thermal Conductivity in Cubic Hybrid Perovskite FAPbI3
Jiongzhi Zheng, Zheng Chang, Changpeng Lin +5
Fundamentally understanding the lattice dynamics and microscopic mechanisms of thermal transport in cubic hybrid organic-inorganic perovskites remains elusive, primarily due to the…
Discovery of T center-like quantum defects in silicon
Yihuang Xiong, Jiongzhi Zheng, Shay McBride +3
Quantum technologies would benefit from the development of high performance quantum defects acting as single-photon emitters or spin-photon interface. Finding such a quantum defect…
Assessing carrier mobility, dopability, and defect tolerance in the chalcogenide perovskite BaZrS
Zhenkun Yuan, Diana Dahliah, Romain Claes +4
The chalcogenide perovskite BaZrS has attracted much attention as a promising solar absorber for thin-film photovoltaics. Here, we use first-principles calculations to evaluate…
Optical transition parameters of the silicon T centre
Chloe Clear, Sara Hosseini, Amirhossein AlizadehKhaledi +14
The silicon T centre's narrow, telecommunications-band optical emission, long spin coherence, and direct photonic integration have spurred interest in this emitter as a spin-photon…
First-principles study of defects and doping limits in CaO
Zhenkun Yuan, Geoffroy Hautier
Calcium oxide (CaO) is a promising host for quantum defects because of its ultrawide band gap and potential for long spin coherence times. Using hybrid functional calculations, we…
The Defects Genome of 2D Janus Transition Metal Dichalcogenides
Mohammed Sayyad, Jan Kopaczek, Carmem M. Gilardoni +9
Two-dimensional (2D) Janus Transition Metal Dichalcogenides (TMDs) have attracted much interest due to their exciting quantum properties arising from their unique two-faced structu…
A First-Principles Tool to Discover New Pyrometallurgical Refining Options
Michiel J. Van Setten, Annelies Malfliet, Geoffroy Hautier +1
We demonstrate the opportunities of first-principles density functional theory (DFT) calculations for the development of new metallurgical refining processes. As such, a methodolog…
A first principles study of the Stark shift effect on the zero-phonon line of the NV center in diamond
Louis Alaerts, Yihuang Xiong, Sinéad Griffin +1
Point defects in semiconductors are attractive candidates for quantum information science applications owing to their ability to act as spin-photon interface or single-photon emitt…
Compressive-Sensing-Enhanced First-Principles Calculation of Photoluminescence Spectra in Color Centers: A Comparison between Theory and Experiment for the G Center in Silicon
Jiongzhi Zheng, Lukasz Komza, Yihuang Xiong +5
Photoluminescence (PL) spectra are a versatile tool for exploring the electronic and optical properties of quantum defect systems. In this work, we investigate the PL spectra of th…
From design to device: challenges and opportunities in computational discovery of p-type transparent conductors
Rachel Woods-Robinson, Monica Morales-Masis, Geoffroy Hautier +1
A high-performance p-type transparent conductor (TC) does not yet exist, but could lead to advances in a wide range of optoelectronic applications and enable new architectures for,…