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Computational and Theoretical Chemistry, 2020, 1188, 112935
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First-principles study of the small molecule adsorption on the InSe monolayer

Dongwei Ma, Weiwei Ju, Yanan Tang and Yue Chen

Applied Surface Science, 2017, 426, 244
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Laser-Controlled Charge Transfer in a Two-Dimensional Organic/Inorganic Optical Coherent Nanojunction

Matheus Jacobs, Jannis Krumland and Caterina Cocchi

ACS Appl. Nano Mater., 2022, 5, 5187
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Regulating Chemisorption and Electrosorption Activity for Efficient Uptake of Rare Earth Elements in Low Concentration on Oxygen-Doped Molybdenum Disulfide

Weiquan Zhan, Xuan Zhang, Yuan Yuan, Qizheng Weng, Shaoxian Song, María de Jesús Martínez-López, José Luis Arauz-Lara and Feifei Jia

ACS Nano, 2024, 18, 7298
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Adsorption of NO2, NH3 on monolayer MoS2 doped with Al, Si, and P: A first-principles study

Hao Luo, Yijiang Cao, Jing Zhou, Jumeng Feng, Jiamu Cao and Hai Guo

Chemical Physics Letters, 2016, 643, 27
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Breast cancer biomarker detection through the photoluminescence of epitaxial monolayer MoS2 flakes

Sergio Catalán-Gómez, María Briones, Sandra Cortijo-Campos, Tania García-Mendiola, Alicia de Andrés, Sourav Garg, Patrick Kung, Encarnación Lorenzo, Jose Luis Pau and Andrés Redondo-Cubero

Sci Rep, 2020, 10
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Modulating Electronic and Optical Properties of Monolayer MoS2 Using Nonbonded Phthalocyanine Molecules

Pabitra Choudhury, Lalitasri Ravavarapu, Ryan Dekle and Sanchari Chowdhury

J. Phys. Chem. C, 2017, 121, 2959
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Dynamical spin structure factors of GeCH3 monolayer due to spin-orbit coupling, strain, and external magnetic field

Mona Abdi and Bandar Astinchap

Journal of Alloys and Compounds, 2023, 963, 171274
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First-principles investigations of metal (V, Nb, Ta)-doped monolayer MoS2: Structural stability, electronic properties and adsorption of gas molecules

Jia Zhu, Hui Zhang, Yawen Tong, Ling Zhao, Yongfan Zhang, Yuzhi Qiu and Xianning Lin

Applied Surface Science, 2017, 419, 522
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A novel MoS2/Pd5 nanocluster heterojunction system with improved surface reactivity for efficient gas sensing: A DFT study

Khalid Mujasam Batoo, Iman Samir Alalaq, Rekha MM, Anurag Mishra, Shilpa Sharma, G.V. Siva Prasad, Muhammad Farzik Ijaz, Salima B. Alsaadi, Ahmed Ali Mtasher and Fadeel F. Seed

Surface Science, 2025, 752, 122648
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Significant Exciton Brightening in Monolayer Tungsten Disulfides via Fluorination: n‐Type Gas Sensing Semiconductors

Young In Jhon, Younghee Kim, June Park, Jae Hun Kim, Taikjin Lee, Minah Seo and Young Min Jhon

Adv Funct Materials, 2016, 26, 7551
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Effect of S vacancy or non-metallic atom (C, N and F) doping on the adsorption behaviors of molecules (H2S, BF4) on monolayer MoS2

Xiaonan Wang, Haibo Xiao, Ruilong Wang, Shiheng Liang and Changping Yang

Physica E: Low-dimensional Systems and Nanostructures, 2020, 124, 114292
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High Carrier Mobility and Pronounced Light Absorption in Methyl-Terminated Germanene: Insights from First-Principles Computations

Yu Jing, Xu Zhang, Dihua Wu, Xudong Zhao and Zhen Zhou

J. Phys. Chem. Lett., 2015, 6, 4252
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The doping mechanism and electrical performance of polyethylenimine‐doped MoS2transistor

Seongin Hong, Geonwook Yoo, Dong Hak Kim, Won Geun Song, Ong Kim Le, Young Ki Hong, Kaito Takahashi, Inturu Omkaram, Do Ngoc Son and Sunkook Kim

Phys. Status Solidi C, 2017, 14
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Novel 2D Germanene Dioxide Monolayers: Mechanical Properties, Hole‐Mobility Values, and Carrier Mobility

Yan‐Mei Dou, Wei‐Xiao Ji, Shu‐Feng Zhang, Chang‐Wen Zhang, Ping Li and Pei‐Ji Wang

Annalen der Physik, 2018, 530
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Computing optical properties of ultra‐thin crystals

H. Sahin, E. Torun, C. Bacaksiz, S. Horzum, J. Kang, R. T. Senger and F. M. Peeters

WIREs Comput Mol Sci, 2016, 6, 351
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Improving the gas sensing performance of MoS2 nanosheets through silver adsorption: A theoretical study

Yuping Lv, Yaojie Wang, Haiming Zhang and Xiaohui Lu

Computational and Theoretical Chemistry, 2021, 1195, 113087
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Molecularly Engineered Black Phosphorus Heterostructures with Improved Ambient Stability and Enhanced Charge Carrier Mobility

Huanhuan Shi, Shuai Fu, Yannan Liu, Christof Neumann, Mingchao Wang, Haiyun Dong, Piotr Kot, Mischa Bonn, Hai I. Wang, Andrey Turchanin, Oliver G. Schmidt, Ali Shaygan Nia, Sheng Yang and Xinliang Feng

Advanced Materials, 2021, 33
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Review of recent progress in the study of corrosion products of steels in a hydrogen sulphide environment

Xiangli Wen, Pengpeng Bai, Bingwei Luo, Shuqi Zheng and Changfeng Chen

Corrosion Science, 2018, 139, 124
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Molecular Functionalization of Two‐Dimensional MoS2 Nanosheets

Anastasios Stergiou and Nikos Tagmatarchis

Chemistry A European J, 2018, 24, 18246
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Band gap engineering of a MoS2 monolayer through oxygen alloying: an ab initio study

N F Andriambelaza, R E Mapasha and N Chetty

Nanotechnology, 2018, 29, 505701
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Influence of surface modification of mercapto compounds on photocatalytic hydrogen production performance of amorphous MoS3

Mingcai Yin, Jiangfan Sun, Yixian Li, Huan Zhou, Fangfang Qiao, Yaoting Fan and Zhongjun Li

Mater. Res. Express, 2019, 6, 105031
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Efficient doping of functionalized graphene and h-BN by molecular adsorption

Shiyang Fu, Yuhan Yang, Mai Zhang, Nan Gao, Qiliang Wang and Hongdong Li

Phys. Scr., 2024, 99, 065920
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Theoretical study of H2 adsorbed on monolayer MoS2 doped with N, Si, P

Jiamu Cao, Jing Zhou, Yufeng Zhang and Xiaowei Liu

Microelectronic Engineering, 2018, 190, 63
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Unveiling the adsorption properties of 3d, 4d, and 5d metal adatoms on the MoS2 monolayer: A DFT-D3 investigation

Rafael Costa-Amaral, Ahmad Forhat, Naidel A. M. S. Caturello and Juarez L. F. Da Silva

Surface Science, 2020, 701, 121700
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First-principles study on single-layer electronic structure of Fe-doped MoS2 and the reduction of NO on the doped surface

Xiangzhen Xiao, Yinli Cao and Linfeng Hu

Computational and Theoretical Chemistry, 2025, 1248, 115172
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Boron Phosphide van der Waals p-n Junction via Molecular Adsorption

Y. Mogulkoc, M. Modarresi, A. Mogulkoc and B. Alkan

Phys. Rev. Applied, 2019, 12
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Effects of Strain and Electric Field on Molecular Doping in MoSSe

Jincheng Zeng, Gang Liu, Yu Han, Wenwei Luo, Musheng Wu, Bo Xu and Chuying Ouyang

ACS Omega, 2021, 6, 14639
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First-principles study on adsorption of oxygen on H-terminated armchair silicene nanoribbon

Gang Guo, Yajuan Xu, Siyi Tan, Fuming Du and Guobao Xu

Mod. Phys. Lett. B, 2023, 37
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Orientation of Cobalt-Phthalocyanines on Molybdenum Disulfide: Distinguishing between Single Crystals and Small Flakes

Philipp Haizmann, Eric Juriatti, Maren Klein, Katharina Greulich, Peter Nagel, Michael Merz, Stefan Schuppler, Amir Ghiami, Ruslan Ovsyannikov, Erika Giangrisostomi, Thomas Chassé, Marcus Scheele and Heiko Peisert

J. Phys. Chem. C, 2024, 128, 2107
DOI: 10.1021/acs.jpcc.3c06707

Electronic and optical properties of molybdenum disulfide (MoS2) mono layer using density functional theory (DFT) calculations

Zeleke Deressa Gerbi

AIP Advances, 2025, 15
DOI: 10.1063/5.0256769

Rigid valence band shift due to molecular surface counter-doping of MoS2

D. Nevola, B.C. Hoffman, A. Bataller, H. Ade, K. Gundogdu and D.B. Dougherty

Surface Science, 2019, 679, 254
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A comparative study on the application of single-layer MoS2 and WS2 for probing methylated and mutated nucleobases: a vdW-DFT study†

Seyed-Mohammad Tabatabaei, Najmeh Honari, Mohammad-Javad Farshchi-Heydari, Morteza Rastgoo and Morteza Fathipour

Applied Surface Science, 2020, 501, 143892
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Modulating the Electronic, Optical, and Transport Properties of CdTe and ZnTe Nanostructures with Organic Molecules: A Theoretical Investigation

Feifei Xia, Fengli Yang, Xiuying Hu, Chunyong Zhang and Chunzhi Zheng

ACS Omega, 2020, 5, 21922
DOI: 10.1021/acsomega.0c03160

Pentagonal transition-metal (group X) chalcogenide monolayers: Intrinsic semiconductors for photocatalysis

Yuanju Qu, Chi Tat Kwok, Yangfan Shao, Xingqiang Shi, Yoshiyuki Kawazoe and Hui Pan

International Journal of Hydrogen Energy, 2021, 46, 9371
DOI: 10.1016/j.ijhydene.2020.12.085

Revisiting the origin of non-volatile resistive switching in MoS2 atomristor

Asif A. Shah, Aadil Bashir Dar and Mayank Shrivastava

npj 2D Mater Appl, 2024, 8
DOI: 10.1038/s41699-024-00518-0