Article
Chemistry, Physical
Cheuk Kai Gary Kwok, Ying Wang, Xingyu Shu, Kin Man Yu
Summary: p-Type SnO can be oxidized into n-type SnO2, and we successfully fabricated an all-Tin Oxide transparent pn quasi-homojunction. Comparison with a p-SnO/n-ZnO heterojunction showed similar rectification behavior. XPS measurements revealed type II band offsets in both SnO2 and ZnO at the Gamma point, with respective valence band (conduction band) offsets of 2.8 eV (1.9 eV) and 2.4 eV (1.33 eV). The SnO/SnO2 p-n structure exhibited reasonable rectification with an ideality factor of -12.3, suggesting potential applications in transparent p-n junction devices.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
L. Chouhan, Shantanu Kumar Panda, S. Bhattacharjee, B. Das, A. Mondal, B. N. Parida, R. Brahma, Murli Kumar Manglam, M. Kar, G. Bouzerar, S. K. Srivastava
Summary: Investigated the structural, micro-structural, optical, magnetic, and electrical properties of Ag doped SnO2 compounds, revealing ferromagnetism, uniform spherical nanoparticle morphology, band-gap narrowing, and p-type conductivity with increasing hole concentration due to Ag doping. The observed enhancement in dielectric constant and ac conductivity with increased Ag concentration suggests charge carriers' hopping as the responsible transport mechanism. The ferromagnetism observed is attributed to p-d hybridization between O and Ag ions.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Haoliang Cheng, Yawen Liu, Bin Cai, Carl Hagglund, Tomas Kubart, Gerrit Boschloo, Haining Tian
Summary: By using SnO2 as an electron transport material in NiO films, solid-state p-type dye-sensitized solar cells with high photocurrent density and conversion efficiency were achieved. The insertion of an Al2O3 layer effectively suppressed charge recombination between NiO and SnO2, leading to improved photovoltaic performance.
ACS APPLIED ENERGY MATERIALS
(2022)
Article
Chemistry, Analytical
Ritika Sharma, Sanjeev Kumar, Ravinder Kumar, Prasanta Kumar Sahu, Vandana Kumari, Ajay Kumar Mishra, Vinod Kumar
Summary: Environmental adulteration is a growing concern due to wastewater effluents, with carcinogenic dyes being major contaminants. Nanotechnology has shown potential for efficient degradation of these dyes. This study explores the photocatalytic degradation of dyes using N-doped SnO2 nanoparticles and found promising results.
Article
Chemistry, Multidisciplinary
Jianjian Shi, Tao Chen, Minhang Song, Xiaoli Sun
Summary: Doping with Ni and Ni-N atoms can improve the conduction properties and lithium diffusion properties of SnO2 electrodes, thus enhancing the rate properties of Li-ion batteries.
Article
Energy & Fuels
Sakiko Kawanishi, Issei Suzuki, Sage R. Bauers, Andriy Zakutayev, Hiroyuki Shibata, Hiroshi Yanagi, Takahisa Omata
Summary: A pn homojunction SnS solar cell with a high open-circuit voltage and built-in potential close to the bandgap energy of SnS was fabricated for the first time. Although the conversion efficiency is currently lower than heterojunction solar cells, it can be improved by optimizing the device structure to achieve a higher short-circuit current density.
Article
Chemistry, Physical
Donglai Li, Shanshan Deng, Zhengjing Zhao, Junlin Yang, Boyu Wang, Jingbo Li, Haibo Jin
Summary: In this study, core-shell VO2(M)@SnO2 nanoparticles were synthesized to improve the oxidation stability and near-infrared modulation ability. The results demonstrate the promising application of VO2(M)@SnO2 nanoparticles in flexible smart windows.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Zhiming Liang, Hyun Ho Choi, Xuyi Luo, Tuo Liu, Ashkan Abtahi, Uma Shantini Ramasamy, J. Andrew Hitron, Kyle N. Baustert, Jacob L. Hempel, Alex M. Boehm, Armin Ansary, Douglas R. Strachan, Jianguo Mei, Chad Risko, Vitaly Podzorov, Kenneth R. Graham
Summary: It has been shown through Seebeck coefficient and Hall effect measurements that mobile electrons play a significant role in charge-carrier transport in p-conjugated polymers heavily p-doped with strong electron acceptors. Doping with oxidizing agents eliminates the transport gap at high doping concentrations, indicating a promising route to high-performance n-type organic thermoelectric materials.
Article
Physics, Applied
Wang Fu, Mingkai Li, Jiashuai Li, Guojia Fang, Pan Ye, Wentao E, Xinglin Xiao, Haoran Wei, Bohan Liu, Yinmei Lu, Yunbin He
Summary: The achievement of high-quality p-type conduction in SnO2 has been demonstrated through a two-step process, resulting in the successful fabrication of p-type Mg-SnO2 epitaxial films. Crucial post-annealing treatment greatly enhances the p-type conductivity of Mg-SnO2.
APPLIED PHYSICS LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Cui-Ping Wu, Kai-Xuan Xie, Jia-Peng He, Qing-Peng Wang, Jian-Min Ma, Shun Yang, Qing-Hong Wang
Summary: SnO2 quantum dots modified N-doped carbon spheres (SnO2 QDs@N-C) show high discharge capacity, superior rate properties, and good cyclability when used as anodes for lithium ion batteries. The carbon matrix completely encapsulates SnO2 quantum dots to prevent volume change, while the high N content in the carbon matrix produces abundant defects.
Article
Chemistry, Physical
Yanhui Sun, Jing Wang, Haiying Du, Xiaogan Li, Chen Wang, Tengyue Hou
Summary: The addition of zeolite on the surface of metal oxides enhances the selectivity of gas sensors, and the synthesis of SnO2/ZSM-5 composite nanofibers can improve sensor sensitivity and selectivity to formaldehyde. The interface between the two materials plays a significant role in enhancing sensor properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Multidisciplinary
Xiaojian Feng, Zixuan Zhang, Tongxue Zhang, Jing Xue, Chao Han, Lei Dai, Ling Wang, Zhangxing He
Summary: Nanosized P-doped SnO2 (SnO2-P) prepared by a sol-gel method serves as a catalyst for the V3+/V2+ redox reaction in vanadium redox flow battery, showing significantly improved electrochemical and catalytic performance compared to SnO2. The modified SnO2-P cell demonstrates higher discharge capacity and energy efficiency, indicating a higher electrolyte utilization rate in comparison to the pristine cell.
FRONTIERS IN CHEMISTRY
(2021)
Article
Physics, Condensed Matter
Kanimozhi Balakrishnan, Suresh Alagarsamy, Vasu Veerapandy
Summary: In this study, we used first principles method to investigate the electronic, mechanical, and thermodynamic properties of various phases of SnO2. The selected phases include rutile, alpha-PbO2, CaCl2, pyrite, and ZrO2. We theoretically estimated their phase stability based on key parameters such as total energy, bond length, and cohesive energy. We found that the elastic moduli are dependent on the crystal symmetry, and these parameters are comparable with reported values. Additionally, we identified the dynamically stable phases through the phonon dispersion relation and calculated the Debye temperature of the polymorphs. Furthermore, we established a relationship between the physical properties of the phases and their structural symmetry sequence, which has not been previously derived in any theoretical or experimental report.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Chemistry, Physical
Matthew Richard Burton, Geraint Howells, Shahin Mehraban, James D. McGettrick, Nicholas Lavery, Matthew J. Carnie
Summary: This paper introduces a pseudo-3D printing technique for fabricating bulk n-type SnSe elements with Bi as a dopant. Various levels of Bi doping are studied and characterized at different temperatures and through multiple thermal cycles. Stable n-type SnSe elements are combined with printed p-type SnSe elements to create a fully printed alternating n-and p-type thermoelectric generator, which produces 145 μW at 774 K.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Kostiantyn Sopiha, Oleksandr Malyi, Clas Persson, Ping Wu
Summary: The study investigated charged oxygen-related species on three naturally occurring surfaces of SnO2 and found that upon adsorption of atmospheric oxygen, superoxide O2- and doubly ionized O2- can spontaneously form, with the latter being identified as the source of sensing response. The doubly ionized O2- species induces a large displacement of surface Sn, resembling the coordination of Sn2+ in SnO, which is necessary for stabilizing O2- and activating metal-oxide surfaces for gas sensing.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Po-Ming Lee, Yen-Shuo Liu, Luis Villamagua, Arvids Stashans, Manuela Carini, Cheng-Yi Liu
JOURNAL OF PHYSICAL CHEMISTRY C
(2016)
Article
Nanoscience & Nanotechnology
Luis Villamagua, Arvids Stashans, Manuela Carini, Frank Maldonado
Article
Physics, Applied
Freddy Marcillo, Luis Villamagua, Arvids Stashans
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2017)
Article
Nanoscience & Nanotechnology
Luis Villamagua, Richard Rivera, Darwin Castillo, Manuela Carini
Article
Chemistry, Physical
Frank Maldonado, Richard Rivera, Luis Villamagua, Jimmy Maldonado
APPLIED SURFACE SCIENCE
(2018)
Article
Physics, Multidisciplinary
Luis Villamagua, Frank Maldonado, Darwin Castillo, Manuela Carini
Article
Chemistry, Multidisciplinary
Arvids Stashans, Luis Villamagua
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2009)
Article
Chemistry, Physical
Frank Maldonado, Luis Villamagua, Richard Rivera
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Article
Physics, Multidisciplinary
Luis Villamagua, Richard Rivera, Frank Maldonado, Jessica Cuesta, Carlos Tapia, Manuela Carini
Summary: The molecular adsorption of ethanethiol on the nonpolar ZnO surface was studied using density functional theory, with the presence of an oxygen vacancy triggering the appearance of an F-center. The analysis identified three different adsorption patterns, including dissociative and non-dissociative chemisorption with varying adsorption energies, as well as physisorption.
Proceedings Paper
Computer Science, Artificial Intelligence
Luis Chuquimarca, Ximena Acaro, Alfonso Gunsha, Luis Villamagua, David Sanchez
Proceedings Paper
Computer Science, Artificial Intelligence
Alfonso Gunsha-Morales, Ximena Acaro, Luis Chuquimarca, Luis Villamagua, David Sanchez
Article
Nanoscience & Nanotechnology
F. Marcillo, L. Villamagua, A. Stashans
JOURNAL OF NANO- AND ELECTRONIC PHYSICS
(2017)
Article
Mathematics, Applied
Luis Villamagua, Manuela Carini, Arvids Stashans, Cristian Vacacela Gomez
RICERCHE DI MATEMATICA
(2016)
Article
Physics, Multidisciplinary
Luis Villamagua, Rafael Barreto, Luis Miguel Procel, Arvids Stashans
Article
Chemistry, Physical
Jameel Ahmed Bhutto, Zhonglin He, Jawayria Najeeb, Sumaira Naeem, Eman A. Mahmoud, Hosam O. Elansary
Summary: Designing novel drugs using data-driven and virtual screening approaches, such as machine learning and data mining, is a popular research topic in the pharmaceutical industry. In this study, ML models were trained using data collected from academic research articles, and molecular descriptors were utilized. The best ML models were selected and optimized to identify potential compounds for aromatase inhibitors. These models accurately predicted the inhibition values of compounds in a database, and new compounds were designed based on the predictions. Overall, this study demonstrates the potential significance of data-driven and virtual screening approaches in pharmaceutical research.
Article
Chemistry, Physical
Raphael M. Tromer, Isaac M. Felix, Levi C. Felix, Leonardo D. Machado, Cristiano F. Woellner, Douglas S. Galvao
Summary: This study investigates the adsorption mechanisms of hydrogen atoms and molecules on 2D metallic porphyrins using DFT simulations. The results show that hydrogen atoms are chemisorbed while hydrogen molecules are physisorbed. Vanadium and chromium embedded porphyrins exhibit the highest maximum adsorption energies for hydrogen atoms, while scandium embedded porphyrins exhibit the highest maximum adsorption energy for hydrogen molecules. Furthermore, charge transfer is minimal for physisorption and significant for chemisorption. Uniaxial strain has minimal effects on the adsorption properties of 2D metallic porphyrins.
Article
Chemistry, Physical
Ankur Kanti Guha
Summary: This study examines the genuineness of a proposed quadruple bond in AeF(-) (Ae = Be-Ba) using electron localization function (ELF). The ELF analysis reveals the presence of a disynaptic Ae-F basin with electron integration much lower than expected for a quadruple bond. These bonds are classified as Charge-Shift bonds due to the excess kinetic energy in the bonding basins.
Article
Chemistry, Physical
X. F. Yang, Y. J. Dong, H. L. Yu, X. X. Tao, Y. S. Liu
Summary: This study investigates the spin-polarized transport properties of an iron-complex molecule sandwiched between two ferromagnetic zigzag-edged graphene nanoribbon electrodes. The results show the presence of single-spin switching effect, perfect spin filtering effect, and negative differential electrical and thermoelectric resistance in the molecular device. These findings suggest the potential applications of iron-complex molecular devices in the next-generation spin electric and thermoelectric devices.
Article
Chemistry, Physical
Zhengwei Yan, Tianchu Zhao, Qinghua Ren
Summary: In this study, the chemically accurate hybrid MP2:(PBE + D2) + Delta CCSD(T) method was used to investigate the transition states of alkenes reacting with the Al(2)O(7) Bronsted acid site in H-ferrierite (H-FER). The results showed that the MP2 + Delta CC intrinsic energy barriers were higher than the corresponding PBE + D2 intrinsic energy barriers, and the relative energies of the transition states decreased with the increase of the carbon number. For the reactant of propene, the conversion into 2-propoxide had a lower energy barrier compared to the conversion into 1-propoxide.
Article
Chemistry, Physical
Yutong Yao, Qihang Liang, Fawei Zheng, Menglei Li
Summary: In this study, first-principle calculations were used to investigate the structural, electronic, and superconducting properties of hydrogen-rich plutonium polyhydrides under high pressures. The results showed that these systems exhibited metallic behavior, with a low superconducting transition temperature. Additionally, it was found that the f electrons in plutonium had a detrimental effect on the superconductivity in these polyhydrides.
Article
Chemistry, Physical
Ryan Lambert, Arthur C. Reber, Turbasu Sengupta, Shiv N. Khanna
Summary: This study demonstrates how the placement of terminal ligands and the deposition of alkali atoms control the band gap energy and placement of band edges in phosphorene nanoribbons. The work function is significantly affected by the induced dipole of the terminal groups, and the band gap can be manipulated by adding alkali atoms on the surface.
Article
Chemistry, Physical
Daiya Nagai, Akimasa Fujihara
Summary: The effects of intermolecular interactions on the reactivity of hydrogen-bonded clusters of adenosine and tryptophan in the gas phase were investigated using water adsorption and ultraviolet photoexcitation. The results showed that water adsorption weakened the intermolecular interactions between adenosine and tryptophan in the clusters and inhibited the photoinduced glycosidic bond cleavage of adenosine.
Article
Chemistry, Physical
Xiaoping Han, Maamar Benkraouda, Zhiyuan Wang, Zongsheng Zhang, Noureddine Amrane
Summary: This study investigates the effects of Fe substitution and its complex with Sb vacancy on the magnetic properties and optoelectronic functionalities of antimonene. It is found that Fe substitution induces magnetism and promotes optical absorption, while further incorporation of VSb stabilizes Fe dopant and enhances both magnetism and photoabsorption. This work has implications in developing spintronic and optoelectronic applications.
Article
Chemistry, Physical
Yifei Zhang, Xi Wang, Na Liu, Faming Lu
Summary: Understanding the ultrafast electron transfer (ET) processes involving various vibronic excitation in biological systems is challenging. This study investigated the excitation dependence of the photo-induced ET dynamics by selecting mutants in flavodoxin with different ET lifetimes. The results showed that increasing excitation energies resulted in higher vibrational excitation in products for the ultrafast ET processes, but no dependence was found for slower ET due to complete vibrational relaxation.
Article
Chemistry, Physical
Xiang Ge, Jigang Zhao, Xiangqian Yuan, Haitao Shen, Shiyong Wu
Summary: This study investigated the catalytic splitting of 1,1,2-TCE and found that CsCl showed the best catalytic effect. Characterization results of CO2-TPD and NH3-TPD suggested that alkaline sites were beneficial for the selective generation of VDC.
Article
Chemistry, Physical
Theerapol Thurakitseree, Arunothai Rattanachata, Hideki Nakajima, Somruthai Phothiphiphit, Surasak Kuimalee, Pimpun Suknet
Summary: Thin film nitrogen-doped SWCNTs were synthesized using floating-catalyst chemical vapor deposition. The incorporation of low levels of nitrogen into the carbon network resulted in predominance of substitutional and pyridinic nitrogens, changing the electronic structure of the SWCNT film to n-type doping. X-ray absorption spectroscopy revealed the localized structures of carbon and nitrogen bonding environments. The formation of a p-n junction was observed from the I-V characteristic of the N-doped SWCNT heterojunction diode, indicating n-type behavior.
Article
Chemistry, Physical
Chaithanya Kondur, Kelly A. Stephani
Summary: This study investigates the complex dynamics involved in the recombination of atomic nitrogen to form molecular nitrogen and explores the impact of a third body on the recombination dynamics. The results show that the recombination probability is highest for collisions with low translational energies and low time lags. Additionally, a novel rate coefficient expression is developed to evaluate low temperature recombination rate coefficients at a lower computational cost.
Article
Chemistry, Physical
Bingyao Wang, Zhongneng Zhou, Qin Zhang, Bo Dong, Xiu-Wen Kang, Bei Ding
Summary: In this study, two well-separated excited-state vibrational bands were observed in ethanol for indole derivatives with CN substituted on the six-membered rings (4-7CNIs) using UV/Vis pumped IR detection. A population redistribution process between the L-1(a) and L-1(b) states was observed in 4-7CNIs with a time constant of about 20 ps, driven by excitation-induced solvation relaxation. Only a single peak corresponding to the L-1(b) state was detected in 3CNI where the CN is attached on the five-membered ring.
Article
Chemistry, Physical
Ruoqi Zhang, Delu Gao, Yixuan Li, Dunyou Wang
Summary: The adsorption of CO on transition metal clusters supported by divacancy graphene has been studied, revealing that the supported clusters exhibit stronger adsorption capacity for CO due to the orbital coupling and induced electrostatic interaction.
