High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

Autor: Danny Broberg, Kyle Bystrom, Shivani Srivastava, Diana Dahliah, Benjamin A. D. Williamson, Leigh Weston, David O. Scanlon, Gian-Marco Rignanese, Shyam Dwaraknath, Joel Varley, Kristin A. Persson, Mark Asta, Geoffroy Hautier

Publikováno v: npj Computational Materials, Vol 9, Iss 1, Pp 1-12 (2023)

Abstract Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local fun

Externí odkaz: https://doaj.org/article/5b94429270634a6abff3072a90556b10

Uncertainty drives carbon ambition, even as deployment potential still at some remove

Autor: Addison K. Stark, Danny Broberg, Caroline Normile

Publikováno v: Chem. 7:2854-2856

In the October issue of Joule, Grant et al. explore how uncertainties in three CDR pathways (BECCS, DACCS, and afforestation/reforestation) can be incorporated into integrated assessment models, resulting in an additional 10 gigatons of CO2e requirin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f9cf51767d45f4fe0a19f898c8611ac0
https://doi.org/10.1016/j.chempr.2021.10.011

Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites

Autor: Tao-Tao Zhuang, Zhiqin Liang, Mingyang Wei, Hairen Tan, Furui Tan, Junghwan Kim, Petar Todorović, Haifeng Yuan, Oleksandr Voznyy, Eduard Fron, Yicheng Zhao, Makhsud I. Saidaminov, Grant Walters, Bin Sun, Edward H. Sargent, Zhenyu Yang, Mark Asta, Danny Broberg, Fanglin Che

Publikováno v: Nature Communications, Vol 9, Iss 1, Pp 1-10 (2018)
Nature communications, vol 9, iss 1
Tan, H; Che, F; Wei, M; Zhao, Y; Saidaminov, MI; Todorović, P; et al.(2018). Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites. Nature Communications, 9(1). doi: 10.1038/s41467-018-05531-8. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/2mj2c1qk
Nature Communications

Efficient wide-bandgap perovskite solar cells (PSCs) enable high-efficiency tandem photovoltaics when combined with crystalline silicon and other low-bandgap absorbers. However, wide-bandgap PSCs today exhibit performance far inferior to that of sub-

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fbee26db3e51875a2b2be855e5b847da
https://doaj.org/article/29f61d7fb4174a9baf55ca8b52afb752

Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

Autor: Wei Chen, Umut Aydemir, Hong Zhu, Zachary M. Gibbs, Jan-Hendrik Pöhls, Bryce Meredig, G. Jeffrey Snyder, Anubhav Jain, Kristin A. Persson, Saurabh Bajaj, Danny Broberg, Geoffroy Hautier, Mark Asta, Mary Anne White

Publikováno v: Journal of Materials Chemistry C, vol 4, iss 20

We present an overview and preliminary analysis of computed thermoelectric properties for more than 48 000 inorganic compounds from the Materials Project (MP). We compare our calculations with available experimental data to evaluate the accuracy of d

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::96041d199618336d1584ee22a303ebd4
https://doi.org/10.1039/c5tc04339e

Computational and experimental investigation of TmAgTe2and XYZ2compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

Autor: Jan-Hendrik Pöhls, Anubhav Jain, Gerbrand Ceder, Geoffroy Hautier, Guodong Li, Kristin A. Persson, Zachary M. Gibbs, Wei Chen, Hong Zhu, Saurabh Bajaj, Danny Broberg, Mark Asta, G. Jeffrey Snyder, Umut Aydemir, Mary Anne White

Publikováno v: Journal of Materials Chemistry C. 3:10554-10565

A new group of thermoelectric materials, trigonal and tetragonal XYZ2 (X, Y: rare earth or transition metals, Z: group VI elements), the prototype of which is TmAgTe2, is identified by means of high-throughput computational screening and experiment.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::433a3b3c698df0042d0624cc2dac0bd3
https://doi.org/10.1039/c5tc01440a