Ab initio calculation of high pressure phases and electronic properties of CuInSe2
Identifieur interne : 002071 ( Main/Repository ); précédent : 002070; suivant : 002072Ab initio calculation of high pressure phases and electronic properties of CuInSe2
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Abstract
We used an ab initio method to calculate the high pressure phases of CuInSe2. By using the experimentally suggested phases, the enthalpy difference showed that the I 42d structure transforms into Fm3m at 12 GPa and then into Cmcm at 42 GPa. The volume reductions at each phase transition are 13.9% and 1.9% respectively, compared with 11% and 1% from experiments. By using the sX-LDA functional, we found that the bandgap in the I 42d structure increases at the rate of 39.6 meV/GPa, in fair agreement with photoabsorption experiments. The band gap is closed in the Fm3m and Cmcm structures. The bond lengths between Cu-Se and In-Se were investigated. We found that the bond lengths can be related to the behavior of the energy gap under high pressure. The path of transformation from Fm3m to Cmcm was proposed. The energy barrier between the two phases was estimated. The upper bound of the energy barrier is 17 meV which is equivalent to 198 K. This finding can explain the existence of two phases at room temperature reported by experimental study.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Ab initio calculation of high pressure phases and electronic properties of CuInSe<sub>2</sub></title><author><name sortKey="Pluengphon, Prayoonsak" uniqKey="Pluengphon P">Prayoonsak Pluengphon</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Department of Physics, Faculty of Science, Chulalongkorn University</s1><s2>Bangkok 10330</s2><s3>THA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>4 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Thaïlande</country><wicri:noRegion>Bangkok 10330</wicri:noRegion></affiliation></author><author><name sortKey="Bovornratanaraks, Thiti" uniqKey="Bovornratanaraks T">Thiti Bovornratanaraks</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Department of Physics, Faculty of Science, Chulalongkorn University</s1><s2>Bangkok 10330</s2><s3>THA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>4 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Thaïlande</country><wicri:noRegion>Bangkok 10330</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>ThEP Center, CHE, 328 Si-Ayuttaya Road</s1><s2>Bangkok 10400</s2><s3>THA</s3><sZ>2 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Thaïlande</country><wicri:noRegion>Bangkok 10400</wicri:noRegion></affiliation></author><author><name sortKey="Vannarat, Sornthep" uniqKey="Vannarat S">Sornthep Vannarat</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Large-Scale Simulation Research Laboratory, National Electronics and Computer Technology Center</s1><s2>Pathumthani 12120</s2><s3>THA</s3><sZ>3 aut.</sZ></inist:fA14><country>Thaïlande</country><wicri:noRegion>Pathumthani 12120</wicri:noRegion></affiliation></author><author><name sortKey="Yoodee, Kajornyod" uniqKey="Yoodee K">Kajornyod Yoodee</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Department of Physics, Faculty of Science, Chulalongkorn University</s1><s2>Bangkok 10330</s2><s3>THA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>4 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Thaïlande</country><wicri:noRegion>Bangkok 10330</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>ThEP Center, CHE, 328 Si-Ayuttaya Road</s1><s2>Bangkok 10400</s2><s3>THA</s3><sZ>2 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Thaïlande</country><wicri:noRegion>Bangkok 10400</wicri:noRegion></affiliation></author><author><name sortKey="Ruffolo, David" uniqKey="Ruffolo D">David Ruffolo</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>ThEP Center, CHE, 328 Si-Ayuttaya Road</s1><s2>Bangkok 10400</s2><s3>THA</s3><sZ>2 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Thaïlande</country><wicri:noRegion>Bangkok 10400</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>Department of Physics, Faculty of Science, Mahidol University</s1><s2>Bangkok 10400</s2><s3>THA</s3><sZ>5 aut.</sZ></inist:fA14><country>Thaïlande</country><wicri:noRegion>Bangkok 10400</wicri:noRegion></affiliation></author><author><name sortKey="Pinsook, Udomsilp" uniqKey="Pinsook U">Udomsilp Pinsook</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Department of Physics, Faculty of Science, Chulalongkorn University</s1><s2>Bangkok 10330</s2><s3>THA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>4 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Thaïlande</country><wicri:noRegion>Bangkok 10330</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>ThEP Center, CHE, 328 Si-Ayuttaya Road</s1><s2>Bangkok 10400</s2><s3>THA</s3><sZ>2 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></inist:fA14><country>Thaïlande</country><wicri:noRegion>Bangkok 10400</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="inist">12-0179999</idno><date when="2012">2012</date><idno type="stanalyst">PASCAL 12-0179999 INIST</idno><idno type="RBID">Pascal:12-0179999</idno><idno type="wicri:Area/Main/Corpus">001F19</idno><idno type="wicri:Area/Main/Repository">002071</idno></publicationStmt><seriesStmt><idno type="ISSN">0038-1098</idno><title level="j" type="abbreviated">Solid state commun.</title><title level="j" type="main">Solid state communications</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Ab initio calculations</term><term>Antimony</term><term>Band structure</term><term>Bond lengths</term><term>Chalcopyrite</term><term>Copper Indium Selenides Mixed</term><term>Electronic density of states</term><term>Energy barrier</term><term>Energy gap</term><term>High pressure</term><term>Local density approximation</term><term>Phase transformations</term><term>Photoabsorption</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Calcul ab initio</term><term>Haute pression</term><term>Structure bande</term><term>Densité état électron</term><term>Approximation densité locale</term><term>Bande interdite</term><term>Photoabsorption</term><term>Longueur liaison</term><term>Barrière énergie</term><term>Transformation phase</term><term>Chalcopyrite</term><term>Cuivre Indium Séléniure Mixte</term><term>Antimoine</term><term>CuInSe2</term></keywords><keywords scheme="Wicri" type="concept" xml:lang="fr"><term>Antimoine</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We used an ab initio method to calculate the high pressure phases of CuInSe<sub>2</sub>. By using the experimentally suggested phases, the enthalpy difference showed that the I 42d structure transforms into Fm3m at 12 GPa and then into Cmcm at 42 GPa. The volume reductions at each phase transition are 13.9% and 1.9% respectively, compared with 11% and 1% from experiments. By using the sX-LDA functional, we found that the bandgap in the I 42d structure increases at the rate of 39.6 meV/GPa, in fair agreement with photoabsorption experiments. The band gap is closed in the Fm3m and Cmcm structures. The bond lengths between Cu-Se and In-Se were investigated. We found that the bond lengths can be related to the behavior of the energy gap under high pressure. The path of transformation from Fm3m to Cmcm was proposed. The energy barrier between the two phases was estimated. The upper bound of the energy barrier is 17 meV which is equivalent to 198 K. This finding can explain the existence of two phases at room temperature reported by experimental study.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0038-1098</s0></fA01><fA02 i1="01"><s0>SSCOA4</s0></fA02><fA03 i2="1"><s0>Solid state commun.</s0></fA03><fA05><s2>152</s2></fA05><fA06><s2>9</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Ab initio calculation of high pressure phases and electronic properties of CuInSe<sub>2</sub></s1></fA08><fA11 i1="01" i2="1"><s1>PLUENGPHON (Prayoonsak)</s1></fA11><fA11 i1="02" i2="1"><s1>BOVORNRATANARAKS (Thiti)</s1></fA11><fA11 i1="03" i2="1"><s1>VANNARAT (Sornthep)</s1></fA11><fA11 i1="04" i2="1"><s1>YOODEE (Kajornyod)</s1></fA11><fA11 i1="05" i2="1"><s1>RUFFOLO (David)</s1></fA11><fA11 i1="06" i2="1"><s1>PINSOOK (Udomsilp)</s1></fA11><fA14 i1="01"><s1>Department of Physics, Faculty of Science, Chulalongkorn University</s1><s2>Bangkok 10330</s2><s3>THA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>4 aut.</sZ><sZ>6 aut.</sZ></fA14><fA14 i1="02"><s1>ThEP Center, CHE, 328 Si-Ayuttaya Road</s1><s2>Bangkok 10400</s2><s3>THA</s3><sZ>2 aut.</sZ><sZ>4 aut.</sZ><sZ>5 aut.</sZ><sZ>6 aut.</sZ></fA14><fA14 i1="03"><s1>Large-Scale Simulation Research Laboratory, National Electronics and Computer Technology Center</s1><s2>Pathumthani 12120</s2><s3>THA</s3><sZ>3 aut.</sZ></fA14><fA14 i1="04"><s1>Department of Physics, Faculty of Science, Mahidol University</s1><s2>Bangkok 10400</s2><s3>THA</s3><sZ>5 aut.</sZ></fA14><fA20><s1>775-778</s1></fA20><fA21><s1>2012</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>10917</s2><s5>354000509784450070</s5></fA43><fA44><s0>0000</s0><s1>© 2012 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>25 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>12-0179999</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Solid state communications</s0></fA64><fA66 i1="01"><s0>GBR</s0></fA66><fC01 i1="01" l="ENG"><s0>We used an ab initio method to calculate the high pressure phases of CuInSe<sub>2</sub>. By using the experimentally suggested phases, the enthalpy difference showed that the I 42d structure transforms into Fm3m at 12 GPa and then into Cmcm at 42 GPa. The volume reductions at each phase transition are 13.9% and 1.9% respectively, compared with 11% and 1% from experiments. By using the sX-LDA functional, we found that the bandgap in the I 42d structure increases at the rate of 39.6 meV/GPa, in fair agreement with photoabsorption experiments. The band gap is closed in the Fm3m and Cmcm structures. The bond lengths between Cu-Se and In-Se were investigated. We found that the bond lengths can be related to the behavior of the energy gap under high pressure. The path of transformation from Fm3m to Cmcm was proposed. The energy barrier between the two phases was estimated. The upper bound of the energy barrier is 17 meV which is equivalent to 198 K. This finding can explain the existence of two phases at room temperature reported by experimental study.</s0></fC01><fC02 i1="01" i2="3"><s0>001B70A20N</s0></fC02><fC02 i1="02" i2="3"><s0>001B60D70K</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Calcul ab initio</s0><s5>02</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Ab initio calculations</s0><s5>02</s5></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Haute pression</s0><s5>03</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>High pressure</s0><s5>03</s5></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Structure bande</s0><s5>04</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Band structure</s0><s5>04</s5></fC03><fC03 i1="04" i2="3" l="FRE"><s0>Densité état électron</s0><s5>05</s5></fC03><fC03 i1="04" i2="3" l="ENG"><s0>Electronic density of states</s0><s5>05</s5></fC03><fC03 i1="05" i2="X" l="FRE"><s0>Approximation densité locale</s0><s5>06</s5></fC03><fC03 i1="05" i2="X" l="ENG"><s0>Local density approximation</s0><s5>06</s5></fC03><fC03 i1="05" i2="X" l="SPA"><s0>Aproximación densidad local</s0><s5>06</s5></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Bande interdite</s0><s5>07</s5></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Energy gap</s0><s5>07</s5></fC03><fC03 i1="07" i2="X" l="FRE"><s0>Photoabsorption</s0><s5>08</s5></fC03><fC03 i1="07" i2="X" l="ENG"><s0>Photoabsorption</s0><s5>08</s5></fC03><fC03 i1="07" i2="X" l="SPA"><s0>Fotoabsorción</s0><s5>08</s5></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Longueur liaison</s0><s5>09</s5></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Bond lengths</s0><s5>09</s5></fC03><fC03 i1="09" i2="X" l="FRE"><s0>Barrière énergie</s0><s5>10</s5></fC03><fC03 i1="09" i2="X" l="ENG"><s0>Energy barrier</s0><s5>10</s5></fC03><fC03 i1="09" i2="X" l="SPA"><s0>Barrera energía</s0><s5>10</s5></fC03><fC03 i1="10" i2="3" l="FRE"><s0>Transformation phase</s0><s5>11</s5></fC03><fC03 i1="10" i2="3" l="ENG"><s0>Phase transformations</s0><s5>11</s5></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Chalcopyrite</s0><s5>15</s5></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Chalcopyrite</s0><s5>15</s5></fC03><fC03 i1="12" i2="X" l="FRE"><s0>Cuivre Indium Séléniure Mixte</s0><s2>NC</s2><s2>NA</s2><s5>16</s5></fC03><fC03 i1="12" i2="X" l="ENG"><s0>Copper Indium Selenides Mixed</s0><s2>NC</s2><s2>NA</s2><s5>16</s5></fC03><fC03 i1="12" i2="X" l="SPA"><s0>Mixto</s0><s2>NC</s2><s2>NA</s2><s5>16</s5></fC03><fC03 i1="13" i2="3" l="FRE"><s0>Antimoine</s0><s2>NC</s2><s5>17</s5></fC03><fC03 i1="13" i2="3" l="ENG"><s0>Antimony</s0><s2>NC</s2><s5>17</s5></fC03><fC03 i1="14" i2="3" l="FRE"><s0>CuInSe2</s0><s4>INC</s4><s5>52</s5></fC03><fN21><s1>135</s1></fN21></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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