Results 161 to 170 of about 379,294 (295)

Interfacial Synergy in a Band‐Aligned Low‐Dimensional Heterojunction Toward Broadband Photodetection

Advanced Science, EarlyView.
Monolithically integrating sensing and communication, a Ta2NiSe5/Sb2Te3 heterojunction achieves visible‐to‐near‐infrared photovoltaics with high‐speed terahertz photo‐thermoelectric detection at room temperature. By engineering a Type‐II van der Waals heterojunction, we overcome the intrinsic spectral limitations and disparate physical requirements of ...
Yuanfeng Wen, Kening Xiao, Yao Yang, Mengjie Jiang, Libo Zhang, Shicong Hou, Hang Ma, Yunduo Zhang, Wenqi Mo, Yiran Tan, Bolang Peng, Jinqiu Huang, Xueyuan Wei, Chunming Liu, Bangjian Zhao, Jiale He, Qing Li, Songyuan Ding, Yi Zhou, Guanhai Li, Xiaoshuang Chen   +20 more
wiley   +1 more source

Thermoelectric properties of M2BS2 (M = Ti, Zr, Hf) monolayers: An Ab initio study. [PDF]

PLoS One
Wang S, Chen L, Song J.
europepmc   +1 more source

Lifshitz Transition in Correlated Topological Semimetals

Advanced Science, EarlyView.
Theoretical calculations reveal that in YPtBi and GdPtBi, strong electronic correlations shift topological Dirac nodes away from the Fermi level by forming large hole pockets. This effect is sensitive to temperature and arises from interactions among 4d or 4f electrons, offering insights into Fermi surface engineering in quantum materials.
Byungkyun Kang, Myoung‐Hwan Kim, Chul Hong Park, Anderson Janotti, Eunja Kim   +4 more
wiley   +1 more source

Ab Initio Calculation of Energy Gap and Optical Gap of Organic Semiconductors PTCDA and PDI. [PDF]

Chemphyschem
Hsieh CM, Link T, Maas M, Koschek K, Neudecker T.   +4 more
europepmc   +1 more source

Atomic Tuning of Metal‐Support Interactions for Pathway‐Selective CO2 Photoreduction on TiO2

Advanced Science, EarlyView.
Single‐atom Fe and Cu catalysts anchored on TiO2 steer photocatalytic CO2 reduction toward distinct pathways. Fe sites favor rapid *CO desorption and selective CO formation, whereas Cu sites stabilize *CHO intermediates, enabling deep reduction and C─C coupling. Combined spectroscopy and DFT calculations reveal how metal–support interactions and oxygen
Dongyun Kim, Wonjae Ko, Byoung‐Hoon Lee, Sanghoon Kim, Yun Do Kim, Hyunsoo Ahn, Yoon Jung, Chan Woo Lee, Kug‐Seung Lee, Eunhee Gong, Junho Lee, Minho Kim, Taeghwan Hyeon, Su‐Il In   +13 more
wiley   +1 more source

Ab Initio Molecular Dynamics Study of Quadrupolar Spin Relaxation in an Ionic Liquid. [PDF]

J Comput Chem
Vidal LN, Ducati LC, Autschbach J.
europepmc   +1 more source

Orientation‐Confinement‐Engineered Stabilization of Ferroelectricity in HfO2 toward Maximum Polarization

Advanced Science, EarlyView.
Ferroelectric phase stability in Hf₀.5Zr₀.5O2 films is enhanced by confinement to the (111) crystal orientation, as demonstrated by first‐principles calculations and experiments. Polarization approaching its maximum value is achieved through selective ferroelectric switching paths, which are further tuned by oxygen vacancies and cation doping to ...
Fatoye Sawyerr, Yongqing Sun, Zekun Zhang, Kang Jia, Shuning Lv, Qi Hu, Shu Shi, Qiushi Huang, Xie Zhang, Xiaoli Fan, Li‐min Liu, Shifeng Wen, Zheng Wen, Tengfei Cao, Jingsheng Chen   +14 more
wiley   +1 more source

Tip-Enhanced Raman Images of Realistic Systems through Ab Initio Modeling. [PDF]

ACS Nano
Brezina K, Litman Y, Rossi M.
europepmc   +1 more source

Beyond the Edge: Basal‐Plane Defects as the Dominant Catalytic Sites in Sulfur‐Doped Graphene

Advanced Science, EarlyView.
Identification of basal‐plane sites in sulfur‐doped graphene challenges the conventional edge‐focused catalytic picture. Sulfur dopants together with inevitable oxygen‐containing groups modulate local charge and spin distributions, enhancing lithium binding and activating ORR/NRR intermediates.
Xuanhao Yuan, Chenhui Wang, Hui Hu, Hao Cui, Yan Li, Chengxin Wang   +5 more
wiley   +1 more source

Atomic-Scale Insights into Phosphorene-Ionic Liquid Interface with Ab Initio Molecular Dynamics. [PDF]

ACS Phys Chem Au
da Silva DAC, Colherinhas G, Fileti EE.
europepmc   +1 more source