644 citations · 3k across the 76 of their papers we have counts for
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FeMnNiAlCr High Entropy Alloys with High-Efficiency Surface Oxide Solar Absorbers for Concentrating Solar Power Systems
Xiaoxue Gao, Edwin Jiang, Andrew Pike +8
High entropy alloys (HEAs) have attracted substantial interest in recent years. Thus far, most investigations have focused on their applications as structural materials rather than…
Wave-like Tunneling of Phonons Dominates Glass-like Thermal Transport in Quasi-1D Copper Halide CsCu2I3
Jiongzhi Zheng, Changpeng Lin, Chongjia Lin +3
Fundamental understanding of thermal transport in compounds with ultra-low thermal conductivity remains challenging, primarily due to the limitations of conventional lattice dynami…
Native point defects in HgCdTe infrared detector material: Identifying deep centers from first principles
Wei Chen, Gian-Marco Rignanese, Jifeng Liu +1
We investigate the native point defects in the long-wavelength infrared (LWIR) detector material HgCdTe using a dielectric-dependent hybrid density functional com…
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…
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…
Unravelling Ultralow Thermal Conductivity in Double Perovskite Cs2AgBiBr6: Dominant Wave-like Phonon Tunnelling, Strong Quartic Anharmonicity and Lattice Instability
Jiongzhi Zheng, Changpeng Lin, Chongjia Lin +3
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles.…