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Publikováno v:
npj Computational Materials, Vol 5, Iss 1, Pp 1-7 (2019)
Simulations based on solving the Kohn-Sham (KS) equation of density functional theory (DFT) have become a vital component of modern materials and chemical sciences research and development portfolios. Despite its versatility, routine DFT calculations
Autor:
Pengcheng Zhai, Sergey I. Morozov, Qingjie Zhang, Qi An, Guodong Li, William A. Goddard, G. Jeffrey Snyder, Bo Duan
Publikováno v:
npj Computational Materials, Vol 4, Iss 1, Pp 1-6 (2018)
Inorganic semiconductor α-Ag2S exhibits a metal-like ductile behavior at room temperature, but the origin of this high ductility has not been fully explored yet. Based on density function theory simulations on the intrinsic mechanical properties of
Autor:
Shiv N. Khanna, Arthur C. Reber
Publikováno v:
npj Computational Materials, Vol 4, Iss 1, Pp 1-6 (2018)
Electronic, optoelectronic, and other functionalities of semiconductors are controlled by the nature and density of carriers, and the location of the Fermi energy. Developing strategies to tune these parameters holds the key to precise control over s
Publikováno v:
npj Computational Materials, Vol 4, Iss 1, Pp 1-7 (2018)
The ultimate transparent electronic devices require complementary and symmetrical pairs of n-type and p-type transparent semiconductors. While several n-type transparent oxide semiconductors like InGaZnO and ZnO are available and being used in consum
Autor:
Xingang Zhao, Xinjiang Wang, David J. Singh, Koushik Biswas, Lijun Zhang, Yuwei Li, Zhao Ran, Dongwen Yang
Publikováno v:
npj Computational Materials, Vol 4, Iss 1, Pp 1-7 (2018)
In the last decade the ns2 cations (e.g., Pb2+ and Sn2+)-based halides have emerged as one of the most exciting new classes of optoelectronic materials, as exemplified by for instance hybrid perovskite solar absorbers. These materials not only exhibi