Electronic, transport, and optical properties of bulk and mono-layer PdSe{sub 2}

Sun, Jifeng; Shi, Hongliang; Siegrist, Theo

doi:10.1063/1.4933302

Electronic, transport, and optical properties of bulk and mono-layer PdSe{sub 2}

Journal Article · Mon Oct 12 04:00:00 EDT 2015 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4933302· OSTI ID:22482260

Sun, Jifeng ^[1]; Shi, Hongliang ^[2]; Siegrist, Theo ^[3]

Department of Physics and Astronomy, University of Missouri-Columbia, Columbia, Missouri 65211 (United States)
Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
Department of Chemical and Biomedical Engineering, College of Engineering, Florida Agricultural and Mechanical University-Florida State University, 2525 Pottsdamer St., Tallahassee, Florida 32310 (United States)

The electronic and optical properties of bulk and monolayer PdSe{sub 2} are investigated using first-principles calculations. Using the modified Becke-Johnson potential, we find semiconductor behavior for both bulk and monolayer PdSe{sub 2} with indirect gap values of 0.03 eV for bulk and 1.43 eV for monolayer, respectively. Our sheet optical conductivity results support this observation and show similar anisotropic feature in the 2D plane. We further study the thermoelectric properties of the 2D PdSe{sub 2} using Blotzmann transport model and find interestingly high Seebeck coefficients (>200 μV/K) for both p- and n-type up to high doping level (∼2 × 10{sup 13} cm{sup −2}) with an anisotropic character in an electrical conductivity suggesting better thermoelectric performance along y direction in the plane.

OSTI ID:: 22482260

Journal Information:: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 15 Vol. 107; ISSN APPLAB; ISSN 0003-6951

Country of Publication:: United States

Language:: English

References (42)

Ba ₂ TeO as an optoelectronic material: First-principles study Sun, Jifeng; Shi, Hongliang; Du, Mao-Hua Journal of Applied Physics, Vol. 117, Issue 19 https://doi.org/10.1063/1.4921585	journal	May 2015
Electronic structure of a single MoS2 monolayer Kadantsev, Eugene S.; Hawrylak, Pawel Solid State Communications, Vol. 152, Issue 10 https://doi.org/10.1016/j.ssc.2012.02.005	journal	May 2012
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
High-temperature thermoelectric performance of heavily doped PbSe Parker, David; Singh, David J. Physical Review B, Vol. 82, Issue 3, Article No. 035204 https://doi.org/10.1103/physrevb.82.035204	journal	July 2010
BoltzTraP. A code for calculating band-structure dependent quantities Madsen, Georg K. H.; Singh, David J. Computer Physics Communications, Vol. 175, Issue 1 https://doi.org/10.1016/j.cpc.2006.03.007	journal	July 2006
Not your familiar two dimensional transition metal disulfide: structural and electronic properties of the PdS ₂ monolayer Wang, Yu; Li, Yafei; Chen, Zhongfang Journal of Materials Chemistry C, Vol. 3, Issue 37 https://doi.org/10.1039/c5tc01345c	journal	January 2015
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential Tran, Fabien; Blaha, Peter Physical Review Letters, Vol. 102, Issue 22 https://doi.org/10.1103/physrevlett.102.226401	journal	June 2009
Transport Properties of Cubic Crystalline Ge$_{2}$Sb$_{2}$Te$_{5}$: A Potential Low-temperature Thermoelectric Material Sun, Jifeng; Mukhopadhyay, Saikat; Subedi, Alaska arXiv https://doi.org/10.48550/arxiv.1503.05932	text	January 2015
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Electronic and thermoelectric properties of Cu Co O 2 : Density functional calculations Singh, D. J. Physical Review B, Vol. 76, Issue 8 https://doi.org/10.1103/physrevb.76.085110	journal	August 2007
Transport properties of cubic crystalline Ge ₂ Sb ₂ Te ₅ : A potential low-temperature thermoelectric material Sun, Jifeng; Mukhopadhyay, Saikat; Subedi, Alaska Applied Physics Letters, Vol. 106, Issue 12 https://doi.org/10.1063/1.4916558	journal	March 2015
Microscopic determination of the interlayer binding energy in graphite Benedict, Lorin X.; Chopra, Nasreen G.; Cohen, Marvin L. Chemical Physics Letters, Vol. 286, Issue 5-6 https://doi.org/10.1016/s0009-2614(97)01466-8	journal	April 1998
Emerging Device Applications for Semiconducting Two-Dimensional Transition Metal Dichalcogenides Jariwala, Deep; Sangwan, Vinod K.; Lauhon, Lincoln J. arXiv https://doi.org/10.48550/arxiv.1402.0047	text	January 2014
Potential Thermoelectric Performance from Optimization of Hole-Doped Bi 2 Se 3 Parker, David; Singh, David J. Physical Review X, Vol. 1, Issue 2 https://doi.org/10.1103/physrevx.1.021005	journal	October 2011
Enhanced thermoelectric performance of PbTe within the orthorhombic P n m a phase Wang, Yi; Chen, Xin; Cui, Tian Physical Review B, Vol. 76, Issue 15 https://doi.org/10.1103/physrevb.76.155127	journal	October 2007
Influence of quantum confinement on the electronic structure of the transition metal sulfide T S 2 Kuc, A.; Zibouche, N.; Heine, T. Physical Review B, Vol. 83, Issue 24 https://doi.org/10.1103/physrevb.83.245213	journal	June 2011
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Experimental and Theoretical Investigation on the Relative Stability of the PdS2- and Pyrite-Type Structures of PdSe2. Soulard, C.; Rocquefelte, X.; Petit, P. -E. ChemInform, Vol. 35, Issue 25 https://doi.org/10.1002/chin.200425005	journal	June 2004
The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties Wilson, J. A.; Yoffe, A. D. Advances in Physics, Vol. 18, Issue 73 https://doi.org/10.1080/00018736900101307	journal	May 1969
Emerging Device Applications for Semiconducting Two-Dimensional Transition Metal Dichalcogenides Jariwala, Deep; Sangwan, Vinod K.; Lauhon, Lincoln J. ACS Nano, Vol. 8, Issue 2 https://doi.org/10.1021/nn500064s	journal	January 2014
Thermoelectric performance of MX ₂ (M = Mo,W; X = S,Se) monolayers Huang, Wen; Da, Haixia; Liang, Gengchiau Journal of Applied Physics, Vol. 113, Issue 10 https://doi.org/10.1063/1.4794363	journal	March 2013
Experimental and Theoretical Investigation on the Relative Stability of the PdS ₂ - and Pyrite-Type Structures of PdSe ₂ Soulard, C.; Rocquefelte, X.; Petit, P. -E. Inorganic Chemistry, Vol. 43, Issue 6 https://doi.org/10.1021/ic0352396	journal	March 2004
Electronic and thermoelectric properties of few-layer transition metal dichalcogenides Wickramaratne, Darshana; Zahid, Ferdows; Lake, Roger K. The Journal of Chemical Physics, Vol. 140, Issue 12 https://doi.org/10.1063/1.4869142	journal	March 2014
Atomically Thick Bismuth Selenide Freestanding Single Layers Achieving Enhanced Thermoelectric Energy Harvesting Sun, Yongfu; Cheng, Hao; Gao, Shan Journal of the American Chemical Society, Vol. 134, Issue 50 https://doi.org/10.1021/ja3102049	journal	December 2012
Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials Coleman, J. N.; Lotya, M.; O'Neill, A. Science, Vol. 331, Issue 6017, p. 568-571 https://doi.org/10.1126/science.1194975	journal	February 2011
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/physrev.140.a1133	journal	November 1965
Density Functional Theory and Beyond for Band-Gap Screening: Performance for Transition-Metal Oxides and Dichalcogenides Li, Wenqing; Walther, Christian F. J.; Kuc, Agnieszka Journal of Chemical Theory and Computation, Vol. 9, Issue 7 https://doi.org/10.1021/ct400235w	journal	June 2013
MD simulations of molybdenum disulphide (MoS2): Force-field parameterization and thermal transport behavior Varshney, Vikas; Patnaik, Soumya S.; Muratore, Chris Computational Materials Science, Vol. 48, Issue 1 https://doi.org/10.1016/j.commatsci.2009.12.009	journal	March 2010
Quasiparticle band structures and optical properties of strained monolayer MoS 2 and WS 2 Shi, Hongliang; Pan, Hui; Zhang, Yong-Wei Physical Review B, Vol. 87, Issue 15 https://doi.org/10.1103/physrevb.87.155304	journal	April 2013
Solvent Exfoliation of Transition Metal Dichalcogenides: Dispersibility of Exfoliated Nanosheets Varies Only Weakly between Compounds Cunningham, Graeme; Lotya, Mustafa; Cucinotta, Clotilde S. ACS Nano, Vol. 6, Issue 4 https://doi.org/10.1021/nn300503e	journal	March 2012
Mechanically-exfoliated stacks of thin films of Bi2Te3 topological insulators with enhanced thermoelectric performance Goyal, V.; Teweldebrhan, D.; Balandin, A. A. Applied Physics Letters, Vol. 97, Issue 13 https://doi.org/10.1063/1.3494529	journal	September 2010
Electronic structure calculations of solids using the WIEN2k package for material sciences Schwarz, K.; Blaha, P.; Madsen, G. K. H. Computer Physics Communications, Vol. 147, Issue 1-2 https://doi.org/10.1016/s0010-4655(02)00206-0	journal	August 2002
Structural and electronic properties of the pseudo-binary compounds (, S and Se) Hamidani, A.; Bennecer, B.; Zanat, K. Journal of Physics and Chemistry of Solids, Vol. 71, Issue 1 https://doi.org/10.1016/j.jpcs.2009.10.004	journal	January 2010
Two-Dimensional Materials from Data Filtering and Ab Initio Calculations Lebègue, S.; Björkman, T.; Klintenberg, M. Physical Review X, Vol. 3, Issue 3 https://doi.org/10.1103/physrevx.3.031002	journal	July 2013
Electronics and optoelectronics of two-dimensional transition metal dichalcogenides Wang, Qing Hua; Kalantar-Zadeh, Kourosh; Kis, Andras Nature Nanotechnology, Vol. 7, Issue 11, p. 699-712 https://doi.org/10.1038/nnano.2012.193	journal	November 2012
An atlas of two-dimensional materials Miró, Pere; Audiffred, Martha; Heine, Thomas Chem. Soc. Rev., Vol. 43, Issue 18 https://doi.org/10.1039/c4cs00102h	journal	January 2014
The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets Chhowalla, Manish; Shin, Hyeon Suk; Eda, Goki Nature Chemistry, Vol. 5, Issue 4, p. 263-275 https://doi.org/10.1038/nchem.1589	journal	April 2013
Electronic structure and thermoelectric properties of layered PbSe-WSe 2 materials Zhang, Lijun; Singh, D. J. Physical Review B, Vol. 80, Issue 7 https://doi.org/10.1103/physrevb.80.075117	journal	August 2009
Ultralow Thermal Conductivity in Disordered, Layered WSe₂ Crystals Chiritescu, C.; Cahill, D. G.; Nguyen, N. Science, Vol. 315, Issue 5810, p. 351-353 https://doi.org/10.1126/science.1136494	journal	January 2007
Enhancing the Thermoelectric Properties of Layered Transition-Metal Dichalcogenides 2H-MQ ₂ (M = Mo, W; Q = S, Se, Te) by Layer Mixing: Density Functional Investigation Lee, Changhoon; Hong, Jisook; Whangbo, Myung-Hwan Chemistry of Materials, Vol. 25, Issue 18 https://doi.org/10.1021/cm402281n	journal	August 2013
Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene Butler, Sheneve Z.; Hollen, Shawna M.; Cao, Linyou ACS Nano, Vol. 7, Issue 4, p. 2898-2926 https://doi.org/10.1021/nn400280c	journal	March 2013
Inhomogeneous Electron Gas Rajagopal, A. K.; Callaway, J. Physical Review B, Vol. 7, Issue 5 https://doi.org/10.1103/physrevb.7.1912	journal	March 1973

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