Tunable electronic structures of germanium monochalcogenide nanosheets via light non-metallic atom functionalization: a first-principles study

Yi Ding and Yanli Wang

Phys. Chem. Chem. Phys., 2016, 18, 23080
DOI: 10.1039/C6CP03724K

Robust indirect band gap and anisotropy of optical absorption in B-doped phosphorene

Zhi-Feng Wu, Peng-Fei Gao, Lei Guo, Jun Kang, Dang-Qi Fang, Yang Zhang, Ming-Gang Xia, Sheng-Li Zhang and Yu-Hua Wen

Phys. Chem. Chem. Phys., 2017, 19, 31796
DOI: 10.1039/C7CP05404A

Electronic and magnetic properties of phosphorene tuned by Cl and metallic atom co-doping

Yixi Tang, Wenzhe Zhou, Chenhua Hu, Jiangling Pan and Fangping Ouyang

Phys. Chem. Chem. Phys., 2019, 21, 18551
DOI: 10.1039/C9CP02643F

Activating black phosphorene's inert basal plane via nonprecious metal–nonmetal co-doping for visible-light-driven photocatalytic H2 evolution

Luteng Luo, Weiting Cui, Hang Xue, Sunzai Ke, Xuhui Yang, Min-Quan Yang and Qingrong Qian

New J. Chem., 2024, 48, 1141
DOI: 10.1039/D3NJ04778D

Controlling the magnetic and optical responses of a MoS2 monolayer by lanthanide substitutional doping: a first-principles study

Cecil N. M. Ouma, Sobhit Singh, Kingsley O. Obodo, George O. Amolo and Aldo H. Romero

Phys. Chem. Chem. Phys., 2017, 19, 25555
DOI: 10.1039/C7CP03160B

Interstitial TM–P pairing in P3-coordinated wide-gap quantum dots: spin-selective insulating states and enhanced hyperpolarizability

Saraf Mohaimen Chowdhury, Ishmam Hossain and Mahdy Rahman Chowdhury

Nanoscale, 2026, 18, 2811
DOI: 10.1039/D5NR02041G

Enhanced photocatalytic performance of black phosphorene by isoelectronic co-dopants

Xuhui Yang, Baisheng Sa, Chao Xu, Hongbing Zhan, Masakazu Anpo and Zhimei Sun

Inorg. Chem. Front., 2019, 6, 2369
DOI: 10.1039/C9QI00750D

Manipulating the magnetic moment in phosphorene by lanthanide atom doping: a first-principle study

Ziyuan Yuan and Nan Li

RSC Adv., 2016, 6, 92048
DOI: 10.1039/C6RA14546A

Visible region absorption in TMDs/phosphorene heterostructures for use in solar energy conversion applications

Ashraf Maniyar and Sudhanshu Choudhary

RSC Adv., 2020, 10, 31730
DOI: 10.1039/D0RA05810F

Electronic Goos-Hänchen shifts in phosphorene

Parisa Majari and Gerardo G. Naumis

Physica B: Condensed Matter, 2023, 668, 415238
DOI: 10.1016/j.physb.2023.415238

Effect on structural, electronic and optical properties of mixed functionalized two dimensional Sc2CTxT’1-x MXenes: A DFT study

M. Shakil, Shahnaz Nazir, S.S.A. Gillani, Norah Salem Alsaiari, Norah Alomayrah and M.S. Al-Buriahi

Physica B: Condensed Matter, 2024, 689, 416197
DOI: 10.1016/j.physb.2024.416197

Magnetic Field-Controlled Bandgap of a Phosphorene-Based PN-Device for Sensing Application

Ankur Pandya, Keyur Sangani, Nikunj Joshi, Ankur Dwivedi and Prafulla K. Jha

J. Electron. Mater., 2023, 52, 1113
DOI: 10.1007/s11664-022-10053-7

Magnetic and thermal properties of phosphorene quantum rings

Xilong Bai, Zhensheng Lu and Liu Long

J Math Chem, 2025, 63, 1636
DOI: 10.1007/s10910-025-01732-x

Engineering the light absorption spectrum and electronic properties of black and blue phases of a SiSe monolayer via biaxial straining

Somayeh Behzad and Raad Chegel

J Comput Electron, 2023, 22, 971
DOI: 10.1007/s10825-023-02037-5

On the stability characteristics of zigzag phosphorene nanotubes: A finite element investigation

A. Shahnazari, R. Ansari and S. Rouhi

Journal of Alloys and Compounds, 2017, 702, 388
DOI: 10.1016/j.jallcom.2017.01.265

A density functional theory-based finite element method to study the vibrational characteristics of zigzag phosphorene nanotubes

A. Shahnazari, R. Ansari and S. Rouhi

Appl. Phys. A, 2017, 123
DOI: 10.1007/s00339-017-0860-2

Rotating exchange field effect on the electron energy loss spectrum of black phosphorene: anisotropic blue and red shift phenomena

Mohsen Yarmohammadi and Kavoos Mirabbaszadeh

J. Phys. D: Appl. Phys., 2021, 54, 045105
DOI: 10.1088/1361-6463/abbd67

Optical performances of ($${\varvec{A}}{\varvec{u}},{\varvec{S}}{\varvec{n}},{\varvec{I}}$$) adsorbed phosphorene nanostructures with improved absorption in visible region: a comparative computational study

Priyanka Singh, Sudakar Singh Chauhan and Gaurav Verma

Opt Quant Electron, 2024, 56
DOI: 10.1007/s11082-023-06115-7

Tuning the optical properties of phosphorene by adsorption of alkali metals and halogens

Vinayak Musle and Sudhanshu Choudhary

Opt Quant Electron, 2018, 50
DOI: 10.1007/s11082-018-1548-3

Doping effects on the electronic properties of armchair phosphorene nanoribbons: A first-principles study

Wenzhe Zhou, Hui Zou, Xiang Xiong, Yu Zhou, Rutie Liu and Fangping Ouyang

Physica E: Low-dimensional Systems and Nanostructures, 2017, 94, 53
DOI: 10.1016/j.physe.2017.07.015

Anisotropic thermal conductivity properties of black phosphorene

Leonid Vilyaev, Dmitry Zav'yalov and Vladimir Konchenkov

Physica E: Low-dimensional Systems and Nanostructures, 2025, 173, 116330
DOI: 10.1016/j.physe.2025.116330

Uniaxial strain engineered MoS2 (molybdenite) and chlorine adsorbed MoS2 nanostructures for tuning their electronic and optical properties

Pallavie Tyagi and Sudhanshu Choudhary

Opt Quant Electron, 2023, 55
DOI: 10.1007/s11082-023-04973-9

Exploring spin photovoltaics in defective armchair phosphorene nanoribbons

Mozhgan Abbasi and Rouhollah Farghadan

Phys. Scr., 2024, 99, 085911
DOI: 10.1088/1402-4896/ad5a4b

A revival of 2D materials, phosphorene: Its application as sensors

Rabia Irshad, Kamran Tahir, Baoshan Li, Zunaira Sher, Jawad Ali and Sadia Nazir

Journal of Industrial and Engineering Chemistry, 2018, 64, 60
DOI: 10.1016/j.jiec.2018.03.010

Tunable optical and excitonic properties of phosphorene via oxidation

S Sadki and L B Drissi

J. Phys.: Condens. Matter, 2018, 30, 255703
DOI: 10.1088/1361-648X/aac403

Two-dimensional pnictogens: A review of recent progresses and future research directions

F. Ersan, D. Kecik, V. O. Özçelik, Y. Kadioglu, O. Üzengi Aktürk, E. Durgun, E. Aktürk and S. Ciraci

Applied Physics Reviews, 2019, 6
DOI: 10.1063/1.5074087

Systematic competition between strain and electric field stimuli in tuning EELS of phosphorene

Mohsen Yarmohammadi, Bui Dinh Hoi and Le Thi Thu Phuong

Sci Rep, 2021, 11
DOI: 10.1038/s41598-021-83213-0

Uniaxial strain engineering of the electronic and optical properties of phenyl-functionalized black phosphorus

Zilin Chen, Huadong Zeng, Houru Chen and Longying Wen

Chemical Physics Letters, 2023, 827, 140690
DOI: 10.1016/j.cplett.2023.140690

First-principles investigation of structural, mechanical, electronic, optical, and thermodynamic properties of perovskite hydrides XRuH3 (X=Mg, Ca, Sr, Ba) for hydrogen storage

Aymane EL Haji, Mohamed Karouchi, Abdelkebir Ejjabli, Hamza Errahoui, Abdelmounaim Laassouli, Moussab Harb, Youssef Lachtioui and Omar Bajjou

International Journal of Hydrogen Energy, 2026, 223, 154379
DOI: 10.1016/j.ijhydene.2026.154379

Adsorption of nitrogen-based gases on different layers of blue phosphorene oxides

E. A. Zuluaga-Hernandez, M. E. Mora-Ramos, E. Flórez and J. D. Correa

J Mater Sci, 2021, 56, 15824
DOI: 10.1007/s10853-021-06300-7

Structural, electrical and optical properties of halogen doped phosphorene based on density functional theory

Kaiwen Pu, Xianying Dai, Difan Jia, Wenluo Tao, Fang Liu, Xiaodong Zhang, Jianjun Song, Tianlong Zhao and Yue Hao

Journal of Alloys and Compounds, 2020, 812, 152125
DOI: 10.1016/j.jallcom.2019.152125

The Effects of Heteroatom Adsorption on the Electronic Properties of Phosphorene

Mengyao Sun, Zhiyong Wang, Yayun Zhao, Junchao Jin, Jianrong Xiao and Liu Wang

Journal of Nanomaterials, 2017, 2017, 1
DOI: 10.1155/2017/9281852

Theoretical investigation of the optical and electronic properties of surface engineered V 2 N MXene

Sunita Saharan, Umesh Ghanekar and Shweta Meena

Phys. Scr., 2023, 98, 095521
DOI: 10.1088/1402-4896/aceebb

DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes

R. Ansari, P. Aghdasi and A. Shahnazari

Journal of Molecular Graphics and Modelling, 2024, 129, 108751
DOI: 10.1016/j.jmgm.2024.108751

Hydrogen adsorbed bilayer Ti3C2 MXene: a first-principles study

Sunita Saharan, Anjumun Rasool, Manzoor Ahmad Dar and Shweta Meena

Phys. Scr., 2025, 100, 125906
DOI: 10.1088/1402-4896/ae2395

Phosphorene and phosphorene oxides as a toxic gas sensor materials: a theoretical study

E A Zuluaga-Hernandez, M E Mora-Ramos, J D Correa and E Flórez

J. Phys.: Condens. Matter, 2021, 33, 455501
DOI: 10.1088/1361-648X/ac1c2f

Linear and nonlinear magneto-optical properties of monolayer phosphorene

Chuong V. Nguyen, Nguyen Ngoc Hieu, C. A. Duque, Doan Quoc Khoa, Nguyen Van Hieu, Luong Van Tung and Huynh Vinh Phuc

Journal of Applied Physics, 2017, 121
DOI: 10.1063/1.4974951

Electronic and optical properties of TMDs/Hg0.33Cd0.66Te

Ravi Shankar Verma and Sudhanshu Choudhary

J Mater Sci: Mater Electron, 2022, 33, 11542
DOI: 10.1007/s10854-022-08127-7

Tuning the electronic and optical properties of molybdenite (MoS2) by adsorption of alkali metals and halogens

Pallavie Tyagi and Sudhanshu Choudhary

Optical Materials, 2021, 118, 111248
DOI: 10.1016/j.optmat.2021.111248

Electronic and optical properties of lithium niobate (LiNbO3) under tensile and compressive strain for optoelectronic applications: Insights from DFT-computations

Ashish Raturi, Poornima Mittal and Sudhanshu Choudhary

Materials Science in Semiconductor Processing, 2022, 144, 106606
DOI: 10.1016/j.mssp.2022.106606

MoS2/Phosphorene Heterostructure for Optical Absorption in Visible Region

Rahil Kochar and Sudhanshu Choudhary

IEEE J. Quantum Electron., 2018, 54, 1
DOI: 10.1109/JQE.2018.2850450

Induced magnetic effects on intrinsic properties of edge-passivated triangular zigzag phosphorene quantum dots using spin-polarized density functional theory

Samaneh Sadat. Hoseini, Faezeh Shabani and Edris Faizabadi

Physics Letters A, 2024, 527, 130014
DOI: 10.1016/j.physleta.2024.130014

Small molecule gas adsorption onto blue phosphorene oxide layers

E.A. Zuluaga-Hernandez, E. Flórez, L. Dorkis, M.E. Mora-Ramos and J.D. Correa

Applied Surface Science, 2020, 530, 147039
DOI: 10.1016/j.apsusc.2020.147039

First-Principles Study of Enhanced Absorption in Van der Waals Heterostructure of MoS2/Cd0.90Zn0.10Te0.93Se0.07 in the Visible Region

Anurag Chauhan and Prateek Tomar

J. Electron. Mater., 2022, 51, 6595
DOI: 10.1007/s11664-022-09901-3

Engineering the optical and electronic properties of antimonene through transition metal (Pd, Pt) adsorption: a computational insight

Priyanka Singh and Gaurav Verma

Opt Quant Electron, 2025, 57
DOI: 10.1007/s11082-025-08426-3

Opto‐electronic properties of blue phosphorene oxide with and without oxygen vacancies

Edison A. Zuluaga‐Hernández, Elizabeth Flórez, Ludovic Dorkis, Miguel E. Mora‐Ramos and Julian D. Correa

Int J of Quantum Chemistry, 2020, 120
DOI: 10.1002/qua.26075

Effect of metal doping on visible light absorption and optical properties of lithium niobate (LiNbO3) crystal: a first-principles calculation

Ashish Raturi, Poornima Mittal and Sudhanshu Choudhary

Bull Mater Sci, 2021, 44
DOI: 10.1007/s12034-021-02527-x

Biaxial strain-modulated electronic and optical properties of transition metals doped-WSe2 monolayer

S. Chowdhury, P. Venkateswaran and D. Somvanshi

Physica B: Condensed Matter, 2023, 653, 414668
DOI: 10.1016/j.physb.2023.414668

Modulating the optical and electrical properties of MoSe2 (Molybdenum diselenide) and WS2 (Tungsten disulfide) monolayer by the adsorption of halogen (F, Cl, Br, I and At) atoms

Pallavie Tyagi and Sudhanshu Choudhary

Opt Quant Electron, 2022, 54
DOI: 10.1007/s11082-022-04271-w

A density-functional-theory-based finite element model to study the mechanical properties of zigzag phosphorene nanotubes

R. Ansari, A. Shahnazari and S. Rouhi

Physica E: Low-dimensional Systems and Nanostructures, 2017, 88, 272
DOI: 10.1016/j.physe.2017.01.022

Phosphorene and Phosphorene‐Based Materials – Prospects for Future Applications

Munkhbayar Batmunkh, Munkhjargal Bat‐Erdene and Joseph G. Shapter

Advanced Materials, 2016, 28, 8586
DOI: 10.1002/adma.201602254

Enhanced absorption in SnS/SnSe, SnS/ZnS, and SnS/ZnSe vdW heterostructures for optoelectronic applications: DFT insights

Ashish Raturi, Poornima Mittal and Sudhanshu Choudhary

Phys. Scr., 2024, 99, 125508
DOI: 10.1088/1402-4896/ad8977

Analysis of Enhanced Optical and Electronic Properties of Bismuthene with Pd, Pt Adsorption for Advanced Optoelectronics

Priyanka Singh and Gaurav Verma

Physica Status Solidi (b), 2025, 262
DOI: 10.1002/pssb.202400495

V2N MXene for Hydrogen Storage: First-Principles Calculations

Sunita Saharan, Umesh Ghanekar and Shweta Meena

J. Phys. Chem. C, 2024, 128, 1612
DOI: 10.1021/acs.jpcc.3c07786

Spin polarized electronic and optical properties of vacancy defects in armchair phosphorene nanoribbons

Soroush Notash and Somayeh Fotoohi

Mater. Res. Express, 2019, 6, 116312
DOI: 10.1088/2053-1591/ab47a7

Mid‐Infrared Photodetector Based on Selenium‐Doped Black Phosphorus

Somaye Jalaei, Javad Karamdel and Hassan Ghalami-Bavil-Olyaee

Physica Status Solidi (a), 2020, 217
DOI: 10.1002/pssa.202000483

Enhanced absorption in black phosphorene on adsorption of Li and K for use in energy conversion applications

Prabhat Ranjan and Sudhanshu Choudhary

Opt Quant Electron, 2022, 54
DOI: 10.1007/s11082-021-03500-y

Tuning electronic, magnetic and optical properties of germanene nanosheet with site dependent adatoms arsenic and gallium: A first principles study

Namrata Dhar, Arka Bandyopadhyay and Debnarayan Jana

Current Applied Physics, 2017, 17, 573
DOI: 10.1016/j.cap.2017.02.003

Heteroatom induced tailoring electronic and optical properties of V3C2 MXene through bandgap opening: A computational insight

Sunita, Umesh Ghanekar and Shweta Meena

Chemical Physics Letters, 2022, 799, 139639
DOI: 10.1016/j.cplett.2022.139639

First-principles studies on electronic structure and optical properties of two-dimensional ZrO2

Shengzhao Wang, Lanli Chen, Bin Liu, Jinfan Song and Chao Li

Mod. Phys. Lett. B, 2022, 36
DOI: 10.1142/S021798492250049X

First-principles calculations of the electronic and optical properties of $$\text {WSe}_2/\text {Cd}_{0.9}\text {Zn}_{0.1}\text {Te}$$ van der Waals heterostructure

Anurag Chauhan, Ankit Maahich and Jatin Pal

J Comput Electron, 2021, 20, 13
DOI: 10.1007/s10825-021-01659-x

The electronic and optical absorption properties of pristine, homo and hetero Bi-nanoclusters

M.A.M. El-Mansy, W. Osman and H. Abdelsalam

Chemical Physics, 2021, 544, 111113
DOI: 10.1016/j.chemphys.2021.111113