activity
20182023
most citedExtensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

167 citations · 286 across the 10 of their papers we have counts for

collaborators

12 papers

cond-mat.mtrl-sci2023★ 44 cited

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…

cond-mat.mtrl-sci2023★ 41 cited

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…

cond-mat.mtrl-sci2023★ 10 cited

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…

cond-mat.mtrl-sci2023

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…

quant-ph2023★ 3 cited

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…

cond-mat.mtrl-sci2023★ 1 cited

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…