228 citations · 244 across the 11 of their papers we have counts for
11 papers
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…
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…
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…