Search Results - "First-principles calculation"

Hydrogen Sensor for LIB Thermal Runaway Based on Ag-Bi-Modified Co3O4 Nanosheets: Experimental and DFT Calculation

Zhang, Y., Zhai, J., Jia, P., Shao, X., Ji, X., Jiao, G., Zhang, D.

Machine Learning-Assisted Design of Transition-Metal-Doped Cobalt Phosphide Electrocatalysts for Hydrogen Evolution

Fan, Sihan^aff1, Gao, Yang^aff1, Wu, Min^aff2, Liu, Xinjuan^aff3, Li, Jianwei^aff4, Pan, Likun^{aff5, aff6}, Xuan, Fuzhen^aff1

Inverted Trends of the Brønsted–Evans–Polanyi Relation in N2 Dissociation Originated from a Bonding-Dependent Adsorption Mechanism

Yu, Zhichao^aff1, Li, Lun^aff1, An, Keyu^aff1, Liu, Hongling^aff1, Lv, Xingshuai^aff1, Ip, Weng Fai^aff2, Pan, Hui^{aff1, aff2}

Artificial Stacking Dependences of Band Structures and Second-Harmonic Generations in Bilayer Hexagonal Boron Nitride

Ma, Honglin^aff1, Yang, Chen^aff1, Ni, Bilian^aff2, Li, Yi^{aff1, aff3, aff4}, Huang, Shuping^aff1, Lin, Wei^{aff1, aff3, aff4}, Zhang, Yongfan^{aff1, aff3, aff4}

Strain Engineering and Its Mechanism in the Detection of Responsivity to Cu2+ and Pb2+ Based on Two-Dimensional g‑C3N4

Lin, Feng^aff1, Liu, He^aff1, Tang, Yu^aff1, Zheng, Xuejun^{aff1, aff2}, Dong, Hui^{aff1, aff2}

Achieving the Sensing Property of Hg0 Molecules on Black Phosphorene Nanosheets Using Anisotropy as a Response Signal

Wang, Zhixiu^aff1, Zhang, Jing^aff1, Du, Haiying^aff2

Gas Sensing of C3F7CN Decomposition Products on Doped h-AlN Monolayer: A DFT-NEGF Study

Han, R., Guo, H., Xiao, Y., Wan, X., Yu, W., Su, J., Ke, X., Zheng, Y., Zhou, W., Zhang, Z., Guo, Y.

Reducing the Interfacial Diffusion Driving Force to Achieve Diffusion-Resistant Bonding in Mg3Sb1.5Bi0.5-Based Thermoelectric Devices

Guo, Mingxing^aff1, Zhang, Aojie^aff1, Wu, Chao^aff1, Fan, Wenhao^aff2, Zhang, Qiang^aff1, Chen, Shaoping^aff1

Coexistence of In-Plane and Out-of-Plane Piezoelectricity in Janus WXSiN2 (X = S, Se, Te) Monolayers: Potential Implications for Nanoscale Piezoelectric Devices

Ma, Biao^aff1, Cui, Shou-Xin^aff1, Zhao, Bao^aff1, Zhang, Guiqing^aff1, Guo, Feng^aff1, Li, Jun^aff2, Wang, Xiao-Chun^{aff1, aff3}

Janus MoSi2P2As2 Decorated with Transition Metal Atoms as Efficient Bifunctional HER/OER and OER/ORR Electrocatalysts

Yuan, Yazhao^aff1, Zhang, Chunling^aff1, Zhang, Xunzhe^aff1, Jia, Baonan^aff2, Zhang, Xinhui^aff1, Wu, Ge^aff1, Hao, Jinbo^aff1, Lu, Pengfei^{aff3, aff4}

Memristive Gas Sensor Based on TiO2 Nanosheets for Triethylamine Detection at Room Temperature

Qiu, Peilun, Hu, Chuqiao, Liu, Jianqiao, Fu, Ce

Tuning the Magnetic Properties of CrI3 Using Ni Thin Film Deposition for Applications in Spintronic Devices

Nnokwe, Cynthia^aff1, Cunningham, Connor J.^aff2, Liu, Wenhao^aff3, Ye, Gaihua^aff1, Nguyen, Tri^aff1, Wu, Kai^aff1, Hemesath, Colin^aff2, Sadler, Caden^aff2, Lukashev, Pavel^aff2, Zhai, Zixin^aff3, Lv, Bing^aff3, Yan, Jia-An^aff4, Shand, Paul M.^aff2, Stollenwerk, Andrew James^aff2, He, Rui^aff1

Tuning the Magnetization Direction and Valley Splitting of Monolayer Ferrovalley CrISe: Implications for Spintronics and Valleytronics Devices

Wan, Zhenzhen^{aff1, aff2}, Zhou, Wenzhe^aff2, Zheng, Guibo^aff2, Duan, Haiming^aff1, Chen, Yu^aff2, Ouyang, Fangping^{aff1, aff2, aff3}

Transition Metal Co-Induced Phase Transition of Co x Mo1–x Se2 to Promote a Hydrogen Evolution Reaction

Cheng, Jing^aff1, Yu, Yimiao^aff1, Sui, Zhaohui^aff1, Lei, Shiwen^aff3, Duan, Qingyu^aff1, Zhao, Yanmin^aff1, Liu, Kankan^aff1, Zhang, Lixin^aff2, Guo, Fengbo^aff1

An Ab Initio Study of the Piezoelectric and Optical Properties of CrCSiX2Y2 Monolayers: Implications for Multifunctional Solar-Blind Ultraviolet Detector

Zhu, Dan-Yang^aff1, Shao, Xian-Tong^aff2, Shang, Xiao^aff1, Du, Gui-Juan^aff1, He, Qi-Wen^{aff1, aff3}, Liu, Fu-Chun^aff1, Cui, Shou-Xin^aff2, Wang, Xiao-Chun^{aff1, aff2}

Inverse Design of 2D Altermagnetic Metal–Organic Framework Monolayers from Hückel Theory of Nonbonding Molecular Orbitals

Che, Yixuan^aff1, Chen, Yilin^aff2, Liu, Xin^aff2, Lv, Haifeng^{aff2, aff3}, Wu, Xiaojun^{aff2, aff3, aff4}, Yang, Jinlong^{aff1, aff2, aff3, aff4}

Achieving Superior Thermoelectric Performance in Methoxy-Functionalized MXenes: The Role of Organic Functionalization

Qiu, Nianxiang^{aff6, aff1}, Fang, Gang^aff1, Guo, Yaolin^aff1, Zhang, Yiming^aff1, Ye, Jichun^aff1, Yu, Juhong^aff2, Du, Shiyu^{aff2, aff3, aff4, aff5}, Gao, Peng^aff5

First-principles study of the origins of random telegraph noise in MoS2/hBN-based field-effect transistors

Lee, Ryong-Gyu, Song, Jiyoon, Kim, Yong-Hoon

2024 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)

Electronic Properties of Novel Two-Dimensional SixCy568

Yang, Ying, Yang, Yupeng, Zhang, Guoxuan

2024 3rd International Symposium on Semiconductor and Electronic Technology (ISSET)

A First-Principles Study of the Structural, Mechanical and Thermodynamic Properties of Ag-In IMCs

Liu, Li, Zhang, Chenru, Chen, Ziwen, Zou, Yiwen, Xu, Xiyu, Nong, Liting, Chen, Zhiwen, Zhou, Yang

2024 25th International Conference on Electronic Packaging Technology (ICEPT)