167 citations · 374 across the 14 of their papers we have counts for
14 papers
Discovery of the Zintl-phosphide BaCdP as a long carrier lifetime and stable solar absorber
Zhenkun Yuan, Diana Dahliah, Muhammad Rubaiat Hasan +17
Thin-film photovoltaics offers a path to significantly decarbonize our energy production. Unfortunately, current materials commercialized or under development as thin-film solar ce…
A substitutional quantum defect in WS discovered by high-throughput computational screening and fabricated by site-selective STM manipulation
John C. Thomas, Wei Chen, Yihuang Xiong +21
Point defects in two-dimensional materials are of key interest for quantum information science. However, the space of possible defects is immense, making the identification of high…
First-principles study of intrinsic and hydrogen point defects in the earth-abundant photovoltaic absorber Zn3P2
Zhenkun Yuan, Yihuang Xiong, Geoffroy Hautier
Zinc phosphide (Zn3P2) has had a long history of scientific interest largely because of its potential for earth-abundant photovoltaics. To realize high-efficiency Zn3P2 solar cells…
Designing transparent conductors using forbidden optical transitions
Rachel Woods-Robinson, Yihuang Xiong, Jimmy-Xuan Shen +6
Many semiconductors present weak or forbidden transitions at their fundamental band gaps, inducing a widened region of transparency. This occurs in high-performing n-type transpare…
High-throughput identification of spin-photon interfaces in silicon
Yihuang Xiong, Céline Bourgois, Natalya Sheremetyeva +6
Color centers in host semiconductors are prime candidates for spin-photon interfaces that would enable numerous quantum applications. The discovery of an optimal spin-photon interf…
Ternary oxides of - and -block metals for photocatalytic solar-to-hydrogen conversion
Simon Gelin, Nicole E. Kirchner-Hall, Rowan R. Katzbaer +13
Oxides containing metals or metalloids from the {\it p}-block of the periodic table ({\it e.g.}, In, Sn, Sb, Pb, Bi) are of technological interest as transparent conductors and lig…
Midgap state requirements for optically active quantum defects
Yihuang Xiong, Milena Mathew, Sinéad M. Griffin +2
Optically active quantum defects play an important role in quantum sensing, computing, and communication. The electronic structure and the single-particle energy levels of these qu…
Indistinguishable photons from an artificial atom in silicon photonics
Lukasz Komza, Polnop Samutpraphoot, Mutasem Odeh +8
Silicon is the ideal material for building electronic and photonic circuits at scale. Spin qubits and integrated photonic quantum technologies in silicon offer a promising path to…
Thermodynamic and electron-transport properties of Ca3Ru2O7 from first-principles phonon calculations and Boltzmann transport theory
Yi Wang, Yihuang Xiong, Tiannan Yang +6
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand m…
First principles study of the T-center in Silicon
Diana Dhaliah, Yihuang Xiong, Alp Sipahigil +2
The T-center in silicon is a well-known carbon-based color center that has been recently considered for quantum technology applications. Using first principles computations, we sho…
Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong +2
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and phot…
Data-driven analysis of the electronic-structure factors controlling the work functions of perovskite oxides
Yihuang Xiong, Weinan Chen, Wenbo Guo +2
Tuning the work functions of materials is of practical interest for maximizing the performance of microelectronic and (photo)electrochemical devices, as the efficiency of these sys…
Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen
Yihuang Xiong, Quinn T. Campbell, Julian Fanghanel +25
The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of fossil-fuel-based…
Influence of surface restructuring on the activity of SrTiO3 photoelectrodes for photocatalytic hydrogen reduction
Yihuang Xiong, Ismaila Dabo
Perovskite photoelectrodes are being extensively studied in search for photocatalytic materials that can produce hydrogen through water splitting. The solar-to-hydrogen efficiency…