May 4, 2021
Machine learning accurate exchange and correlation functionals of the electronic density
S. Dick and M. Fernandez-Serra
May 4, 2021
Rectifying behavior in twisted bilayer black phosphorus nanojunctions mediated through intrinsic anisotropy
V. Shukla, A. Grigoriev, and R. Ahuja
May 4, 2021
Edge induced band bending in van der Waals heterojunctions: A first principle study
Y. Ou, Z. Kang,Q. L. Liao, Z. Zhang, and Y. Zhang
May 4, 2021
Chevron-type graphene nanoribbons with a reduced energy band gap: Solution synthesis, scanning tunneling microscopy and electrical characterization
X. M. Liu, G. Li, A. Lipatov, T. Sun, M. M. Pour, N. R. Aluru, J. W. Lyding, and A. Sinitskii
May 4, 2021
Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences
L. O. Jones, M. A. Mosquera, G. C. Schatz, and M. A. Ratner
May 4, 2021
Cation Engineering in Two-Dimensional Ruddlesden-Popper Lead Iodide Perovskites with Mixed Large A-Site Cations in the Cages
Y. P. Fu, X. Y. Jiang, X. T. Li, B. Traore, I. Spanopoulos, C. Katan, J. Even, M. G. Kanatzidis,...
May 4, 2021
Three-Dimensional Lead Iodide Perovskitoid Hybrids with High X-ray Photoresponse
X. T. Li, Y. H. He, M. Kepenekian, P. J. Guo, W. J. Ke, J. Even, C. Katan, C. C. Stoumpos, R. D...
May 4, 2021
Single-Molecule Conductance through an Isoelectronic B-N Substituted Phenanthrene Junction
Z. H. Zhao, L. Wang, S. Li, W. D. Zhang, G. He, D. Wang, S. M. Hou, and L. J. Wan
May 4, 2021
Proton removal-induced positive and negative magnetoresistance in cobalt heme analogs
J. Zeng and K. Q. Chen
May 4, 2021
Black arsenene as a promising anisotropic sensor with high sensitivity and selectivity: insights from a first-principles investigation
J. J. Mao and Y. Chen
May 4, 2021
Spin-dependent Seebeck effect, and spin-filtering and diode effects in magnetic boron-nitrogen nanotube heterojunctions
D. D. Wu, G. F. Du, and H. H. Fu
May 3, 2021
Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study
J. Q. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T. D. Kuehne, K. Ohno, Y. Kawazoe, and Y. Y. Liang
May 3, 2021
Electrical properties and spintronic application of carbon phosphide nanoribbons with edge functionalization
L. M. Cao, X. B. Li, Y. Li, and G. H. Zhou
May 3, 2021
Asymmetrically flexoelectric gating effect of Janus transition-metal dichalcogenides and their sensor applications
K. P. Dou, H. H. Ku, X. H. Wang, X. Y. Wang, H. Jin, G. P. Zhang, X. Q. Shi, and L. Z. Kou
May 3, 2021
Graphene hetero-multilayer on layered platinum mineral jacutingaite (Pt2HgSe3): van der Waals heterostructures with novel optoelectronic and thermoelectric performances
A. Bafekry, M.M. Obeid, C. V. Nguyen, M. Ghergherehchi, and M. B. Tagani
May 3, 2021
Engineering the hydrogen evolution reaction of transition metals: effect of Li ions
A: Guha, N. M. Kaley, J. Mondal, and T. N. Narayanan
May 3, 2021
Water-induced formation of an alkali-ion dimer in cryptomelane nanorods
S. B. Cheng, V. Sharma, A. S. Poyraz, L. J. Wu, X. Li, A. Marschilok, E. S. Takeuchi, K. J...
May 3, 2021
Tuning the thermoelectrical properties of anthracene-based self-assembled monolayers
A. Ismael, X. T. Wang, T. L. R. Bennett, L. A. Wilkinson, B. J. Robinson, N. J. Long, L. F. Cohen,...
May 3, 2021
A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet
A. Bafekry, C. Stampfl, M. Ghergherehchi, and S. F. Shayesteh
May 3, 2021
The role of water on the electronic transport in graphene nanogap devices designed for DNA sequencing
E. D. Martins, R. G. Amorim, G. T. Feliciano, R. H. Scheicher, and A. R. Rocha
May 3, 2021
Catalytic formation of narrow Nb nanowires inside carbon nanotubes
D. Liu and D. Tomanek
May 3, 2021
Hydrogen-dominated metal-free growth of graphitic-nitrogen doped graphene with n-type transport behaviors
J. Yang, W. Z. He, Q. Q. Jiang, Z. H. Chen, H.x. Ju, X. D. Xue, Z. P. Xu, P.A. Hu, and G. Yu