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Showing 2016 · cond-mat.mtrl-sciShow all

12 papers · 2 filters

cond-mat.mtrl-sci2016★ 39 cited

Nonlinear photoluminescence imaging of isotropic and liquid crystalline dispersions of graphene oxide

Bohdan Senyuk, Natnael Behabtu, Benjamin G. Pacheco +5

We report a visible-range nonlinear photoluminescence (PL) from graphene oxide (GO) flakes excited by near-infrared femtosecond laser light. PL intensity has nonlinear dependence o…

cond-mat.mtrl-sci2016★ 73 cited

Three-dimensional patterning of solid microstructures through laser reduction of colloidal graphene oxide in liquid-crystalline dispersions

Bohdan Senyuk, Natnael Behabtu, Angel Martinez +6

Graphene materials and structures have become an essential part of modern electronics and photovoltaics. However, despite many production methods, applications of graphene-based st…

cond-mat.mtrl-sci2016★ 22 cited

Semilocal exchange hole with an application to range-separation density functional

Jianmin Tao, Ireneusz W. Bulik, Gustavo E. Scuseria

Exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional, but also serves as a…

cond-mat.mtrl-sci2016★ 45 cited

Earth-abundant and Non-toxic SiX (X=S, Se) Monolayers as Highly Efficient Thermoelectric Materials

Ji-Hui Yang, Qinghong Yuan, Huixiong Deng +2

Current thermoelectric (TE) materials often have low performance or contain less abundant and/or toxic elements, thus limiting their large-scale applications. Therefore, new TE mat…

cond-mat.mtrl-sci2016★ 321 cited

Elasticity, Flexibility and Ideal Strength of Borophenes

Zhuhua Zhang, Yang Yang, Evgeni S. Penev +1

We study the mechanical properties of two-dimensional (2D) boron, borophenes, by first-principles calculations. The recently synthesized borophene with 1/6 concentration of hollow…

cond-mat.mtrl-sci2016★ 430 cited

Self-optimizing layered hydrogen evolution catalyst with high basal-plane activity

Yuanyue Liu, Jingjie Wu, Ken P. Hackenberg +11

Hydrogen is a promising energy carrier and key agent for many industrial chemical processes1. One method for generating hydrogen sustainably is via the hydrogen evolution reaction…

cond-mat.mtrl-sci2016★ 41 cited

Assessment of a nonempirical semilocal density functional on solids and surfaces

Yuxiang Mo, Roberto Car, Viktor N. Staroverov +2

Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion…

cond-mat.mtrl-sci2016★ 633 cited

Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory

John P. Perdew, Weitao Yang, Kieron Burke +11

The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of t…

cond-mat.mtrl-sci2016★ 550 cited

Predicting Band Gaps with Hybrid Density Functionals

Alejandro J. Garza, Gustavo E. Scuseria

We compare the ability of four popular hybrid density functionals (B3LYP, B3PW91, HSE, and PBE0) for predicting band gaps of semiconductors and insulators over a large benchmark se…

cond-mat.mtrl-sci2016★ 150 cited

Highly Itinerant Atomic Vacancies in Phosphorene

Yongqing Cai, Qingqing Ke, Gang Zhang +2

Using detailed first-principles calculations, we investigate the hopping rate of vacancies in phosphorene, an emerging elemental 2D material besides graphene. Our work predicts tha…

cond-mat.mtrl-sci2016★ 24 cited

Effective g-factors of carriers in inverted InAs/GaSb bilayers

Xiaoyang Mu, Gerard Sullivan, Rui-Rui Du

We perform tilt-field transport experiment on inverted InAs/GaSb which hosts quantum spin Hall insulator. By means of coincidence method, Landau level (LL) spectra of electron and…

cond-mat.mtrl-sci2016★ 2 cited

High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide

Hyeonhu Bae, Minwoo Park, Byungryul Jang +9

Nano-materials, such as metal-organic frameworks, have been considered to capture CO. However, their application has been limited largely because they exhibit poor selectivity…