Access the full text.
Sign up today, get DeepDyve free for 14 days.
Simone Bertolazzi, J. Brivio, A. Kis (2011)
Stretching and breaking of ultrathin MoS2.ACS nano, 5 12
F. Birch (1947)
Finite Elastic Strain of Cubic CrystalsPhysical Review, 71
Shaobin Yang, Sinan Li, Shuwei Tang, Wei Dong, Wen Sun, Ding Shen, Ming Wang (2016)
Sodium adsorption and intercalation in bilayer graphene from density functional theory calculationsTheoretical Chemistry Accounts, 135
G. Kresse, J. Furthmüller (1996)
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.Physical review. B, Condensed matter, 54 16
G. Guo, W. Liang (1986)
The electronic structures of platinum dichalcogenides: PtS2, PtSe2 and PtTe2Journal of Physics C: Solid State Physics, 19
R. Bhandavat, L. David, Gurpreet Singh (2012)
Synthesis of Surface-Functionalized WS2 Nanosheets and Performance as Li-Ion Battery Anodes.The journal of physical chemistry letters, 3 11
H. Zhuang, R. Hennig (2013)
Computational Search for Single-Layer Transition-Metal Dichalcogenide PhotocatalystsJournal of Physical Chemistry C, 117
A. Ayari, A. Ayari, E. Cobas, Ololade Ogundadegbe, M. Fuhrer (2007)
Realization and electrical characterization of ultrathin crystals of layered transition-metal dichalcogenidesJournal of Applied Physics, 101
F. Hulliger (1965)
Electrical properties of some nickel-group chalcogenidesJournal of Physics and Chemistry of Solids, 26
J. Grossman, Ari Mizel, M. Côté, M. Cohen, S. Louie (1999)
Transition metals and their carbides and nitrides: Trends in electronic and structural propertiesPhysical Review B, 60
M. Dines (1975)
Intercalation of Metallocenes in the Layered Transition-Metal DichalcogenidesScience, 188
G. Kresse, D. Joubert (1999)
From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B, 59
M. Piotrowski, R. Nomiyama, J. Silva (2013)
Role of van der Waals corrections for the PtX2 (X = O, S, Se) compoundsPhysical Review B, 88
G. Kresse, J. Furthmüller (1996)
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis setComputational Materials Science, 6
G. Manyali, R. Warmbier, A. Quandt, J. Lowther (2013)
Ab initio study of elastic properties of super hard and graphitic structures of C3N4Computational Materials Science, 69
W. Kohn, L. Sham (1965)
Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review, 140
R. Hill (1952)
The Elastic Behaviour of a Crystalline Aggregate, 65
Jing Chang, Guo-Ping Zhao, Xiao-lin Zhou, Ke Liu, Lai-Yu Lu (2012)
Structure and mechanical properties of tantalum mononitride under high pressure: A first-principles study.Journal of applied physics, 112 8
S. Soled, A. Wold, O. Gorochov (1975)
Crystal growth and characterization of platinum ditellurideMaterials Research Bulletin, 10
Xiang Zhang (2016)
Mechanism for Ag (I)-catalyzed decarboxylative chlorination: a DFT studyTheoretical Chemistry Accounts, 135
Xiao-Chun Mao, Ke Liu, Bao-Sen Hou, Jiao Tan, Xiao-lin Zhou (2017)
Structural, mechanical, electronic, and thermodynamic properties of dense B3N4 under high pressure predicted from first principlesphysica status solidi (b), 254
I. Mazin, I. Mazin, D. Singh, C. Ambrosch-Draxl (1998)
Transport, optical and electronic properties of the half metal CrO2Journal of Applied Physics, 85
Jesús Muñiz, Christian Celaya, Ana Mejía-Ozuna, A. Cuentas-Gallegos, L. Mejia-Mendoza, M. Robles, M. Valdéz (2017)
First principles study on the electronic structure properties of Keggin polyoxometalates on Carbon substrates for solid-state devicesTheoretical Chemistry Accounts, 136
C. Yim, Kangho Lee, N. McEvoy, M. O'Brien, Sarah Riazimehr, N. Berner, Conor Cullen, J. Kotakoski, Jannik Meyer, M. Lemme, G. Duesberg (2016)
High-Performance Hybrid Electronic Devices from Layered PtSe2 Films Grown at Low Temperature.ACS nano, 10 10
Kai Liu, B. Dong, Xiao-lin Zhou, Shanmin Wang, Yusheng Zhao, Jing Chang (2015)
Structural, elastic, and thermodynamic properties of hexagonal molybdenum nitrides under high pressure from first principlesJournal of Alloys and Compounds, 632
S. Meschel, J. Pavlů, P. Nash (2011)
The thermochemical behavior of some binary shape memory alloys by high temperature direct synthesis calorimetryJournal of Alloys and Compounds, 509
Ziliang Ye, Ting Cao, Kevin O'Brien, Hanyu Zhu, Xiaobo Yin, Y. Wang, S. Louie, Xiang Zhang (2014)
Probing excitonic dark states in single-layer tungsten disulphideNature, 513
E. Cadelano, P. Palla, S. Giordano, L. Colombo (2010)
Elastic properties of hydrogenated graphenePhysical Review B, 82
Yeliang Wang, Linfei Li, Wei Yao, Shiru Song, Jianfei Sun, Jinbo Pan, X. Ren, Chen Li, E. Okunishi, Yu‐qi Wang, E. Wang, Y. Shao, Yu‐yang Zhang, Yu‐yang Zhang, Yu‐yang Zhang, Hai-tao Yang, E. Schwier, H. Iwasawa, K. Shimada, M. Taniguchi, Zhaohua Cheng, Shuyun Zhou, S. Du, S. Pennycook, S. Pantelides, S. Pantelides, Hong-jun Gao (2015)
Monolayer PtSe₂, a New Semiconducting Transition-Metal-Dichalcogenide, Epitaxially Grown by Direct Selenization of Pt.Nano letters, 15 6
M. Blanco, E. Francisco, V. Luaña (2004)
GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model☆Computer Physics Communications, 158
A. Márquez, Laura Pacheco, J. Sanz (2017)
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effectsTheoretical Chemistry Accounts, 136
S. Furuseth, K. Selte, A. Kjekshus, S. Gronowitz, R. Hoffman, A. Westerdahl (1965)
ON THE ARSENIDES AND ANTIMONIDES OF TANTALUMActa Chemica Scandinavica, 19
Félix Mouhat, Franccois-Xavier Coudert (2014)
Necessary and Sufficient Elastic Stability Conditions in Various Crystal SystemsPhysical Review B, 90
G. Kliche (1985)
Far-infrared and X-ray investigations of the mixed platinum dichalcogenides PtS2−xSex, PtSe2−xTex, and PtS2−xTexJournal of Solid State Chemistry, 56
Ke Liu, Shanmin Wang, Xiao-lin Zhou, Jing Chang (2013)
Theoretical calculations for structural, elastic, and thermodynamic properties of c-W3N4 under high pressureJournal of Applied Physics, 116
S. Pugh (1954)
XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metalsPhilosophical Magazine Series 1, 45
H. Monkhorst, J. Pack (1976)
SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONSPhysical Review B, 13
R. Keller, W. Holzapfel, H. Schulz (1977)
Effect of pressure on the atom positions in Se and TePhysical Review B, 16
Filip Rasmussen, K. Thygesen (2015)
Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and OxidesJournal of Physical Chemistry C, 119
J. Perdew, K. Burke, M. Ernzerhof (1996)
Generalized Gradient Approximation Made Simple.Physical review letters, 77 18
Chang Jing, Xiang-rong Chen, Zhang Wei, Zhu Jun (2008)
First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeSChinese Physics B, 17
Ke Liu, Xiao-lin Zhou, Xiang-rong Chen, Wenjun Zhu (2007)
Structural and elastic properties of AlB2 compound via first-principles calculationsPhysica B-condensed Matter, 388
A. Atkinson, R. Taylor, A. Hughes (1982)
A quantitative demonstration of the grain boundary diffusion mechanism for the oxidation of metalsPhilosophical Magazine, 45
K. Ullah, Shu Ye, Sun-Bok Jo, Lei Zhu, K. Cho, W. Oh (2014)
Optical and photocatalytic properties of novel heterogeneous PtSe2-graphene/TiO2 nanocomposites synthesized via ultrasonic assisted techniques.Ultrasonics sonochemistry, 21 5
F. Murnaghan (1944)
The Compressibility of Media under Extreme Pressures.Proceedings of the National Academy of Sciences of the United States of America, 30 9
Jie Liang, G. Luo, Xiaoxuan Ning, Yongquan Shi, Hui-hong Zhai, Shiren Sun, Haifeng Jin, Zhenxiong Liu, Faming Zhang, Yuanyuan Lu, Yunping Zhao, Xiong Chen, Hongbo Zhang, Xuegang Guo, Kaichun Wu, D. Fan (2007)
Differential expression of calcium-related genes in gastric cancer cells transfected with cellular prion protein.Biochemistry and cell biology = Biochimie et biologie cellulaire, 85 3
B. Mountain, S. Wood (1988)
Chemical controls on the solubility, transport and deposition of platinum and palladium in hydrothermal solutions; a thermodynamic approachEconomic Geology, 83
A. Rajagopal, J. Callaway (1973)
Inhomogeneous Electron GasPhysical Review B, 7
The structural (under 5 GPa), electronic, optical and thermodynamic (under 30 GPa) properties of bulk-PtSe2 and two-dimensional 1-Layer-PtSe2 were investigated via the first-principle calculations. The calculated equilibrium parameters are in agreement with the available experimental data, investigated using X-ray diffraction, and the theoretical results. Electronic structure calculations show that the bulk-PtSe2 is a semimetal, while the 1-Layer-PtSe2 is a semiconductor with an indirect band gap width of 0.18 eV. We also calculated their optical properties and thermodynamic properties under high temperature and high pressure.
Theoretical Chemistry Accounts – Springer Journals
Published: Aug 18, 2017
Read and print from thousands of top scholarly journals.
Already have an account? Log in
Bookmark this article. You can see your Bookmarks on your DeepDyve Library.
To save an article, log in first, or sign up for a DeepDyve account if you don’t already have one.
Copy and paste the desired citation format or use the link below to download a file formatted for EndNote
Access the full text.
Sign up today, get DeepDyve free for 14 days.
All DeepDyve websites use cookies to improve your online experience. They were placed on your computer when you launched this website. You can change your cookie settings through your browser.