Article
Chemistry, Multidisciplinary
Valentin Evang, Johannes Reindl, Lisa Schaefer, Alexander Rochotzki, Pauline Pletzer-Zelgert, Matthias Wuttig, Riccardo Mazzarello
Summary: This study investigated the transition of charge carrier type and electron mobility in PbSb2Te4 and Pb2Sb2Te5 films during thermal treatment and proposed a hypothesis based on the shifting of the Fermi energy level and overall structural disorder. The findings could potentially benefit the optimization of transport properties in certain chalcogenides for applications in memories, thermoelectric materials, and neuromorphic devices.
ADVANCED MATERIALS
(2022)
Article
Energy & Fuels
V. V. Akshay, Stenny Benny, S. Venkataprasad Bhat
Summary: This article provides a review of the latest developments and improvement strategies for solution-derived antimony chalcogenide absorber-based solar cells. It focuses on the recent progress in the hydrothermal deposition of antimony chalcogenide absorber layers.
Article
Nanoscience & Nanotechnology
Zihan Chen, Yaohong Zhang, Zhi Li Teh, Jianfeng Yang, Lin Yuan, Gavin J. Conibeer, Robert J. Patterson, Qing Shen, Shujuan Huang, Zhilong Zhang
Summary: Quantum dots (QDs) play essential roles in optoelectronic devices and their protection can significantly enhance device performance. Lead sulfide QD photovoltaics can be improved through zinc salt post-treatments on the hole transport layer (HTL), with different zinc salts affecting the functionality of HTL.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Weijian Tao, Leilei Zhu, Kanghua Li, Chao Chen, Yuzhong Chen, Yujie Li, Xufeng Li, Jiang Tang, Honghui Shang, Haiming Zhu
Summary: This study reports the electronic and structural dynamics of excited state self-trapping in antimony chalcogenides, providing atomic-level characterizations using ultrafast spectroscopy and DFT calculations. The findings provide conclusive evidence of carrier self-trapping arising from intrinsic lattice anharmonicity and polaronic effect, and offer a new understanding of excited state properties in soft semiconductor materials.
Article
Chemistry, Multidisciplinary
Lijian Zhang, Peng Xiao, Bo Che, Junjie Yang, Zhiyuan Cai, Haolin Wang, Jinxiang Gao, Wenhao Liang, Chunyan Wu, Tao Chen
Summary: Using hydrothermal deposition, Sb2O3 as a new Sb source replaces the traditional antimony potassium tartrate to modulate the growth process of Sb2S3 films, resulting in high-quality Sb2S3 films with a power conversion efficiency of 6.51%.
Article
Materials Science, Multidisciplinary
Hexige Wuliji, Kunpeng Zhao, Xiaomeng Cai, Huirong Jing, Yaowei Wang, Haoran Huang, Tian-Ran Wei, Hong Zhu, Xun Shi
Summary: Ag2Q-based silver chalcogenides (Q = S, Se, Te) have excellent thermoelectric properties due to their suitable band gaps, high electron mobilities, and remarkable ductility. The native n-type conduction and p-type undopability mechanism of Ag2Q has been investigated using first-principles calculations. The calculations reveal that Ag interstitials with low formation energy are desirable for native n-type conduction, while the small and negative dopability windows explain the p-type undopability of Ag2Q. This study provides valuable guidance for defect chemistry calculations in other narrow-gap semiconductors.
MATERIALS TODAY PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Xiaoji Zhao, Yanlu Li, Xian Zhao
Summary: This study investigates the structure, stability, and electronic structure of hydrogen and oxygen vacancy defects on the (100) and (101) growth surfaces of KDP crystals using density functional theory. The effects of acidic and alkaline environments on surface defects are also discussed. The results show that different vacancy defects have varying properties on different surfaces, and acidic environments are conducive to repairing surface defects.
Article
Multidisciplinary Sciences
Zhe Zhang, Peihua Qian, Xingming Yang, Baixi Wu, H. L. Cai, F. M. Zhang, X. S. Wu
Summary: This article reports a new method of quantifying Nb concentration in Nb-doped SrTiO3 using electrical transport behavior, and finds that the lattice parameter, phase transition temperature, and carrier concentration of SrTiO3 can be manipulated by doping niobium.
SCIENTIFIC REPORTS
(2022)
Article
Energy & Fuels
Alex Jimenez-Arguijo, Alejandro Navarro Gueell, Yudania Sanchez, Claudia Malerba, Matteo Valentini, Pascal Becker, Leo Choubrac, Thomas Unold, Zacharie Jehl Li-Kao, Sergio Giraldo, Edgardo Saucedo
Summary: This study explores an innovative approach that introduces LiAlH4 and its further decomposition during the selenization process to improve crystal growth and solar cell performance of Kesterite CZTSSe thin-film photovoltaic materials.
Article
Chemistry, Multidisciplinary
Yepin Zhao, Pei Cheng, Hangbo Yang, Minhuan Wang, Dong Meng, Yuan Zhu, Ran Zheng, Tengfei Li, Anni Zhang, Shaun Tan, Tianyi Huang, Jiming Bian, Xiaowei Zhan, Paul S. Weiss, Yang Yang
Summary: The commercialization of semitransparent organic photovoltaics (OPVs) is hindered by the conflict between average visible transmittance and power conversion efficiency for greenhouse applications. By incorporating a dual-function p-type compatible interlayer, both the light transmittance and power conversion efficiency of semitransparent devices were improved.
Article
Chemistry, Physical
Andrew J. E. Rowberg, Chris G. Van de Walle
Summary: This study characterizes defects and ionic mobility in the nitride hydride SLHN, finding it has high concentrations of hydrogen interstitials with low migration energy barriers, suggesting excellent hydrogen kinetics. Oxygen contamination and the need for encapsulation are identified as key considerations. Comparing to a similar nitride hydride, La2LiHN2 was found to be less conductive and therefore less technologically useful.
ACS APPLIED ENERGY MATERIALS
(2021)
Article
Chemistry, Applied
Zhuang Sun, Po-Chih Kuo, Lu Ding, Muhammad Aziz
Summary: This study found that low concentration copper-doped hematite can significantly enhance the decomposition efficiency of biomass tar. A copper concentration of 1% was recommended for practical application.
FUEL PROCESSING TECHNOLOGY
(2023)
Article
Green & Sustainable Science & Technology
Dong Le Khac, Shahariar Chowdhury, Montri Luengchavanon, Mohammad Shah Jamal, Amel Laref, Kuaanan Techato, Suwat Sreesawet, Sittiporn Channumsin, Chin Hua Chia
Summary: The purpose of this research is to determine the best parameter for increasing the efficiency of antimony sulphide solar cells, with a focus on the influence of absorber layer defect density and the n/i interface. The results confirm that antimony sulphide solar cells have high conversion efficiency within a certain range. However, there are still limitations regarding the relationship between the defect mechanism and device performance.
Review
Chemistry, Multidisciplinary
G. Krishnamurthy Grandhi, David Hardy, Mokurala Krishnaiah, Brenda Vargas, Basheer Al-Anesi, Mahesh P. Suryawanshi, Diego Solis-Ibarra, Feng Gao, Robert L. Z. Hoye, Paola Vivo
Summary: This review explores the defect chemistry of different classes of perovskite-inspired materials (PIMs) and discusses their optical and charge-carrier transport properties as well as device performance in photovoltaics and other fields. The insights provided in this review will contribute to tackling the challenges of commercializing low-toxicity, air-stable semiconductors.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Henry I. Eya, Nelson Y. Dzade
Summary: Chalcogenide perovskites have emerged as promising alternatives to conventional hybrid organic-inorganic halide perovskites due to their thermal and chemical stability. In this study, we used density functional theory to characterize the properties of BaZrS3, one of the most promising chalcogenide perovskites. We found that BaZrS3 has desirable characteristics for efficient photovoltaic applications, including a direct bandgap, high absorption coefficient, low reflectivity, and low refractive index.
ACS APPLIED ENERGY MATERIALS
(2023)
Correction
Chemistry, Multidisciplinary
Kunyan Zhang, Yunfan Guo, Qingqing Ji, Ang-Yu Lu, Cong Su, Hua Wang, Alexander A. Puretzky, David B. Geohegan, Xiaofeng Qian, Shiang Fang, Efthimios Kaxiras, Jing Kong, Shengxi Huang
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Nanoscience & Nanotechnology
Zhuoliang Ni, A. V. Haglund, H. Wang, B. Xu, C. Bernhard, D. G. Mandrus, X. Qian, E. J. Mele, C. L. Kane, Liang Wu
Summary: Antiferromagnets are interesting materials for spintronics applications due to their fast dynamics and robustness against magnetic field perturbations. This study demonstrates that uniaxial strain can align the Neel vector in MnPSe3 down to the monolayer limit, showing evidence of long-range antiferromagnetic order and Ising-type Neel vector switching. The emergence of strain-controlled Ising order in the XY magnet MnPSe3 opens up new possibilities for compact antiferromagnetic spintronic devices in the two-dimensional limit.
NATURE NANOTECHNOLOGY
(2021)
Article
Computer Science, Artificial Intelligence
Hexin Bai, Peng Chu, Jeng-Yuan Tsai, Nathan Wilson, Xiaofeng Qian, Qimin Yan, Haibin Ling
Summary: The development of next-generation electronic devices requires the discovery of quantum materials with novel electronic, magnetic, and topological properties. Traditional electronic structure methods are time and memory consuming, thus a fast and accurate prediction model is desired. Machine learning of Hamiltonian provides an approach to accelerate the discovery and design of quantum materials.
NEURAL COMPUTING & APPLICATIONS
(2022)
Article
Nanoscience & Nanotechnology
Daniel Willhelm, Nathan Wilson, Raymundo Arroyave, Xiaoning Qian, Tahir Cagin, Ruth Pachter, Xiaofeng Qian
Summary: This paper presents a computational framework combining first-principles electronic structure calculations, a 2D material database, and supervised machine learning methods to predict the electronic and structural properties of vdW heterostructures. The data-driven model enables efficient screening and discovery of low-dimensional vdW heterostructures and moire superlattices with desired properties.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Nathan Wilson, Daniel Willhelm, Xiaoning Qian, Raymundo Arroyave, Xiaofeng Qian
Summary: Classical molecular dynamics has been widely used to study material behaviors at length and time scales beyond first-principles approaches. Machine learning has emerged as a promising tool to accelerate the development of interatomic potentials, but it requires a large amount of data. This study proposes an active learning approach combined with first-principles theory calculations to expedite the development of machine learning interatomic potentials.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Alex Strasser, Hua Wang, Xiaofeng Qian
Summary: This study demonstrates that Janus two-dimensional (2D) materials with low symmetry exhibit strong nonlinear optical responses, including circular photocurrent and large out-of-plane second harmonic generation. The enhancement of out-of-plane second harmonic generation in Janus heterostructures compared to monolayer materials is attributed to interlayer coupling and interference effects. This discovery provides a unique opportunity for exploring nonlinear optical phenomena and designing configurable layered nonlinear optical materials.
Article
Materials Science, Multidisciplinary
Hua Wang, Xiuyu Tang, Haowei Xu, Ju Li, Xiaofeng Qian
Summary: This paper presents a gauge-invariant generalized approach for efficient and direct calculations of nonlinear optical responses using the Wilson loop method, providing a geometric interpretation.
NPJ QUANTUM MATERIALS
(2022)
Article
Multidisciplinary Sciences
Xuezhi Ma, Kaushik Kudtarkar, Yixin Chen, Preston Cunha, Yuan Ma, Kenji Watanabe, Takashi Taniguchi, Xiaofeng Qian, M. Cynthia Hipwell, Zi Jing Wong, Shoufeng Lan
Summary: This study introduces an efficient solution to manipulate dark excitons by reintroducing photonics bound states in the continuum (BICs), enabling giant enhancement and highly directional emission of dark excitons. The directional emission is coherent at room temperature, shown through polarization analyses and interference measurements.
NATURE COMMUNICATIONS
(2022)
Article
Engineering, Electrical & Electronic
Ning Yang, Yuxuan Cosmi Lin, Chih-Piao Chuu, M. Saifur Rahman, Tong Wu, Ang-Sheng Chou, Hung-Yu Chen, Wei-Yen Woon, Szuya Sandy Liao, Shengxi Huang, Xiaofeng Qian, Jing Guo, Iuliana Radu, H. -S. Philip Wong, Han Wang
Summary: Recent technology development in logic devices based on 2-D semiconductors has led to the exploration of low-contact-resistance p-type contacts for WSe2. This study uses computational screening to identify promising metallic materials and their heterojunctions with monolayer WSe2. Two contact strategies, van der Waals (vdW) metallic contact and bulk semimetallic contact, are found to be effective in achieving Schottky barrier-free and low-contact-resistance p-type contacts for WSe2 p-type field-effect transistors (pFETs).
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2023)
Article
Chemistry, Multidisciplinary
Duan Luo, Baiyu Zhang, Edbert J. Sie, Clara M. Nyby, Qingyuan Fan, Xiaozhe Shen, Alexander H. Reid, Matthias C. Hoffmann, Stephen Weathersby, Jianguo Wen, Xiaofeng Qian, Xijie Wang, Aaron M. Lindenberg
Summary: Using structure-sensitive megaelectronvolt ultrafast electron diffraction, the optically driven ultrafast in-plane strain in the layered group IV monochalcogenide germanium sulfide (GeS) was observed. This strong coupling between light and mechanical strain provides opportunities for ultrafast optomechanical control and strain engineering in functional devices.
Review
Computer Science, Artificial Intelligence
Xiaoning Qian, Byung-Jun Yoon, Raymundo Arroyave, Xiaofeng Qian, Edward R. Dougherty
Summary: This article discusses the key research issues and challenges involved in accelerating the transformation from trial-and-error and high-throughput screening-based materials discovery practice to a knowledge-driven approach enabled by advanced information technologies, with a special focus on Bayesian signal processing and machine learning schemes.
Article
Chemistry, Multidisciplinary
Joseph V. Handy, Justin L. Andrews, Baiyu Zhang, Doyun Kim, Nattamai Bhuvanesh, Qing Tu, Xiaofeng Qian, Sarbajit Banerjee
Summary: This study utilizes topochemistry to obtain single crystals of a metastable 2D van der Waals solid, gamma'-V2O5, and investigates its transformations during lithiation up to g-LiV2O5 using high-resolution single crystal diffraction. The results reveal preferred interstitial sites occupied by Li ions and lattice distortions during lithium diffusion, which are significantly different from the thermodynamic alpha-V2O5 phase. This study demonstrates the potential of metastable compounds with reconfigured atomic connectivity to uncover lithiation pathways and mechanisms that differ from their thermodynamic counterparts, and highlights the feasibility of combining topochemical modification with single crystal diffraction for atomic resolution imaging of intercalation phenomena.
CELL REPORTS PHYSICAL SCIENCE
(2022)