B GIO DC V O TO TRNG I HC BCH KHOA H NI NGUYN TH THO NGHIấN CU Mễ HèNH HểA V Mễ PHNG CU TRC NANO XP ZnO LUN N TIN S VT Lí H Ni - 2017 B GIO DC V O TO TRNG I HC BCH KHOA H NI NGUYN TH THO NGHIấN CU Mễ HèNH HểA V Mễ PHNG CU TRC NANO XP ZnO Chuyờn ngnh: Vt lý lý thuyt v vt lý toỏn Mó s: 62440103 LUN N TIN S VT Lí NGI HNG DN KHOA HC: PGS TS V Ngc Tc H Ni - 2017 LI CAM OAN Tụi xin cam oan õy l cụng trỡnh nghiờn cu ca riờng tụi, c thc hin di s hng dn ca PGS TS V Ngc Tc Cỏc kt qu nờu lun ỏn l trung thc v cha tng c khỏc cụng b H Ni, ngy thỏng Giỏo viờn hng dn nm Tỏc gi lun ỏn PGS TS V Ngc Tc Nguyn Th Tho i LI CM N u tiờn, tụi xin t lũng cm n sõu sc ti ngi thy ca tụi - PGS.TS V Ngc Tc Trong quỏ trỡnh lm vic thc hin lun ỏn, tụi ó nhn c s hng dn tn tỡnh ca Thy Thy ó ng viờn, khớch l tụi vt qua khú khn cụng vic, cng nh t cỏc nghiờn cu cú tớnh thi s cao v to hng nghiờn cu tụi theo ui ti lun ỏn Tip theo tụi xin cm n s chõn thnh giỳp , úng gúp ý kin v mt khoa hc cng nh s ng viờn tinh thn, to mi iu kin thun li ca cỏc ng nghip, cỏc Thy cụ vin Vt lý k thut v Vin o to sau i hc, Trng i hc Bỏch Khoa H Ni v c quan ch qun ca tụi Trng i hc Hng c Cui cựng, tụi xin cm n s ng viờn, to iu kin tt nht ca Gia ỡnh tụi, c bit l b m, chng v cỏc tụi tụi cú th trung nghiờn cu v hon thnh lun ỏn ny H Ni, ngy thỏng nm Tỏc gi lun ỏn Nguyn Th Tho ii MC LC LI CAM OAN i LI CM N ii MC LC iii DANH MC CC Kí HIU V CH VIT TT vi DANH MC CC BIU BNG ix DANH MC CC HèNH V TH x M U xiv CHNG 1: TNG QUAN V VT LIU V CC CU TRC NANO BN DN THP CHIU 1.1 Tng quan v vt liu v cu trỳc nano bỏn dn thp chiu 1.1.1 nh ngha vt liu nano 1.1.2 Phõn loi vt liu nano 1.1.3 Ch to vt liu nano 1.2 Tng quan v cỏc vt liu nghiờn cu 12 1.2.1 S lc v vt liu bỏn dn 12 1.2.2 Phõn loi vt liu bỏn dn theo cu trỳc nguyờn t 13 1.2.3 Vt liu ụxit km (ZnO) 13 1.2.3.1 c im cu trỳc v cỏc thuc tớnh: 14 1.2.3.2 ng dng tim nng 18 1.3 Cu trỳc nano xp 23 1.3.1 Phõn loi nano xp 23 1.3.2 Zeolite - Nano xp vụ c 26 1.3.3 Khung kim loi hu c - MOF 27 1.3.4 Siờu vt liu 28 1.3.5 Cỏc tinh th Fullerite 31 1.3.6 Cỏc khoỏng sột nanoclay 32 1.4 Kt lun 34 CHNG 2: C S Lí THUYT PHIM HM MT V GN NG LIấN KT CHT DA TRấN DFT 35 2.1 Phng trỡnh Schrửdinger c lp thi gian 35 2.2 Gn ỳng Born-Oppenheimer 36 2.3 Lý thuyt phim hm mt DFT 38 iii 2.3.1 Cỏc nh lý Hửhenberg-Kohn 39 2.3.2 Phng trỡnh Kohn-Sham 40 2.3.3 Th hiu dng Kohn-Sham 42 2.3.4 Phim hm trao i tng quan 42 2.3.4.1 Gn ỳng mt cc b 43 2.3.4.2 Gn ỳng Gradient tng quỏt 44 2.3.5 Phng phỏp trng t hp 45 2.4 Phng phỏp phim hm mt kt hp gn ỳng liờn kt cht t hp in tớch SCC-DFTB 47 2.4.1 Mụ hỡnh gn ỳng liờn kt cht 47 2.4.2 Phng phỏp SCC-DFTB 48 2.4.2.1 Sp xp li cụng thc nng lng tng Kohn-Sham 49 2.4.2.2 Cỏc gn ỳng SCC-DFTB 50 2.5 Kt lun 54 CHNG 3: NGHIấN CU CC CU TRC NANO XP MT THP BNG PHNG PHP TIP CN T DI LấN 56 3.1 Phng phỏp d oỏn cu trỳc bng cỏch tip cn t di lờn 56 3.2 Tớnh toỏn chi tit 65 3.2.1 Nng lng liờn kt, bn vng ca cu trỳc 65 3.2.2 Cu trỳc vựng nng lng ca in t [29] 68 3.2.3 Cỏc thụng s cu trỳc 71 3.3 Kt lun 74 CHNG 4: NGHIấN CU CC CU TRC NANO XP KấNH RNG DNG LC GIC BNG PHNG PHP TIP CN T TRấN XUNG 76 4.1 Phng phỏp thit k cu trỳc bng phng phỏp t trờn xung 76 4.2 Chi tit tớnh toỏn 78 4.2.1 Nng lng dao ng t 81 4.2.2 Tớnh mt trng thỏi phonon bng lý thuyt DFT 83 4.3 Cỏc cu trỳc nano xp kờnh rng dng lc giỏc 84 4.3.1 Mụ t v cỏch phõn loi cu trỳc 84 4.3.2 Nng lng liờn kt, bn vng ca pha v phng trỡnh trng thỏi 87 4.3.3 Cu trỳc vựng in t 89 4.3.4 Kt qu v tho lun 94 4.4 Kt lun 101 iv CHNG 5: NGHIấN CU CC CU TRC NANO XP KấNH RNG DNG TAM GIC V THOI BNG PHNG PHP TIP CN T TRấN XUNG 102 5.1 Thit k cỏc cu trỳc nano xp kờnh rng dng thoi v tam giỏc 102 5.2 Chi tit tớnh toỏn 105 5.3 ỏnh giỏ bn vng ca cu trỳc 106 5.4 Mụ phng nh nhiu x tia X 109 5.5 Tớnh cht c hc ca cỏc cu trỳc 111 5.6 Tớnh cht in t 114 5.7 Kt lun 123 KT LUN V KIN NGH 124 TI LIU THAM KHO 126 DANH MC CC CễNG TRèNH CễNG B CA LUN N 138 v DANH MC CC Kí HIU V CH VIT TT KH &CN: Khoa hc v cụng ngh KH: Khoa hc CN: Cụng ngh KHVL: Khoa hc vt liu TD: Thớ d WZ: Wurtzite ZB: Zincblende 0D: dimension 1D: dimention 2D: dimension 3D: dimension HW: Half Wall SW: Single Wall 1.5W: 1.5 Wall DW: Double Wall 2.5W: 2.5 Wall TW: Triple Wall 3.5W: 3.5 Wall QW: Quadruple Wall CMS: Computational Materials Science MD: Molecular Dynamics DFT: Density Functional Theory TB: Tight-Binding DFTB: Density Functional based Tight-Binding SCF: Self- Sonsistent Field SCC-DFTB: Self Consistent Charge Density Functional based Tight-Binding TDDFTB: Time Dependent Density Functional based Tight-Binding VASP: The Vienna Ab initio Simulation Package SIESTA: Spanish Initiative for Electronic Simulations with Thousands of Atoms VESTA: Visualization System of Electronic and Structural Analysic XRD: X Ray Diffraction vi LDA: Local Density Approximation GEA: Geradient Expansion Approximation GGA: Gneralized Gradient Approximation PBE: Perdew-Burke-Ernzerhof PBESol: Perdew-Burke-Ernzerhof Solid HSE: Heyd-Scuseria-Ernzerhof STO: Slater Type Orbitals SK: Slater Koster HF: Hatree Fock BM: Bulk Modulus XC: Exchange Corelational DOS: Densities Of States PDOS: Projected Densities Of States MOF: Metal Organic Framework HOMO: Hightest Occupied Molecular Orbital LUMO: Lowest Unoccupied Molecular Orbital CBM: Conduction Band Minimum VBM: Valence Band Maximum TEM: Transmission Electron Microscopy SEM: Scanning Electron Microscope AFM: Atomic Force Microscope NEMS: Nano Electric Mechanical System MEMS Micro Electronic Mechanical System CMOS: Complementary Metal-Oxide-Semiconductor CVD: Chemical Vapour Deposition PVD: Physical Vapor Deposition MC: Micromechanical Cleavage RNA: Ribo Nucleic Acid DNA: Deoxyribo Nucleic Acid NP: Nano Particle NP-DNA : Nano Particle - DeoxyriboNucleic Acid UV: Ultra Violet IR: Infra Red ITO: Indium Tin Oxide vii FET: Field Effect Transistor TTET: Transparent Thin Film Transistors LED: Light Emitting Diode OLED: Organic LightEmiting Diode LCD: Liquid Crystal Display MR: Member Ring IZA: International Zeolite Association viii KT LUN V KIN NGH Trong lun ỏn ny chỳng tụi ó thit k, d oỏn lý thuyt mt s lng ln cu trỳc bng c hai cỏch tip cn t di lờn v t trờn xung, cú th kt lun li bn im chớnh nh sau: 1/ Bng cỏch tip cn t di lờn, xut phỏt t cỏc cm nguyờn t "ma thut" ZnkOk (k = 9,12,16), chỳng tụi ó d oỏn v kh nng tn ti ba ng c viờn mi rt ỏng quan tõm cho cỏc pha a hỡnh nano xp tinh th dng lng rng t vt liu ZnO So sỏnh, kim nghim trờn cựng phng phỏp tớnh toỏn vi by pha a hỡnh ó c xut thi gian gn õy bi Carrasco et al [PRL 99, 235502], Demiroglu et.al [Nanoscale (2014),6, 11181], Spoponza et al [PRB (2015) 91, 075126], Zagorac et al [RSC Adv.(2015), 5, 25929], phõn tớch ca chỳng tụi ó cho thy, ba pha a hỡnh c chỳng tụi d oỏn ny cú th tn ti dng cu trỳc tun hon tinh th m khụng b phỏ v cu hỡnh Chỳng khỏc bit hon ton v sỏnh ngang bn vng vi by cu trỳc tham chiu ó xut 2/ Bng cỏch tip cn t trờn xung, chỳng tụi d oỏn lý thuyt v mt h cu trỳc tinh th nano xp ZnO dng kờnh rng lc giỏc vi hng lot kớch thc hc rng v dy vỏch hc khỏc Da trờn 44 i din ca h cu trỳc kờnh rng lc giỏc c thit k vi tớnh i xng tng t pha WZ, phõn tớch ca chỳng tụi v cu trỳc, tớnh cht c, nhit v in t cho thy cỏc kờnh rng cú th tn ti cỏc cu trỳc tun hon m khụng lm sp cu trỳc v chỳng cú kh nng iu chnh c tớnh chng hn nh module - i lng phn ỏnh cng ca cu trỳc xp hay rng vựng cm theo cỏc tham s nh kớch thc kờnh rng, b dy vỏch rng v phõn b hỡnh dng c bit chỳng tụi ó a c s ph thuc khụng tuyn tớnh ca module vo xp vi xu th gim nhanh ri tin ti bóo hũa xp gim Chỳng tụi cng ch l vi mc ớch to cỏc nano xp kờnh rng lc giỏc thỡ dy vỏch xp l ba lp ụ lc giỏc s l ti u cho vic tip cn gn n ng chun vng v cng-trờn-t trng ca vt liu 3/ Bng cỏch tip cn t trờn xung chỳng tụi m rng nghiờn cu d oỏn/thit k thờm ba h cỏc cu trỳc kờnh rng dng thoi v hai h tam giỏc (vi tng cng 75 cu trỳc) Phõn tớch ca chỳng tụi cho thy nhiu tớnh cht vt lý quan trng ca cỏc cỏc h a hỡnh nh t s b mt-th tớch, xp, module v cu trỳc vựng nng lng ca in t, cú th c iu chnh bi mt b cỏc tham s cu hỡnh nh nh hỡnh dng, kớch thc, dng topo (hỡnh hc v nhúm i xng) ca hc rng v dy ca vỏch rng c bit chỳng tụi ch l, mc dự khỏc nhau, nhng mi dng topo ca nano xp kờnh rng ny 124 li cú cựng mt quy lut bin i v cng theo xp Chỳng tụi gi ú quy lut topo tng quan v quy lut ny li khỏc vi cỏc dng topo khỏc 4/ So sỏnh cỏc dng topo hỡnh hc ca bn h nano xp kờnh rng cho thy vi cựng xp h kờnh rng lc giỏc (hay t ong) l cú cng ln nht, tip sau ú l cỏc h tam giỏc (B), thoi (A) v tam giỏc (C) Kt qu ny cng cho phộp dn dt vic ch to cỏc nano xp trờn thc nghim thụng qua d oỏn, thit k trc cỏc c tớnh cu trỳc ca nú Do xp ph thuc vo mt b tham s cu hỡnh kờnh xp nờn s cú thờm mt s linh hot thit k bng cỏch cõn i vic thay i cỏc tham s ny cú cỏc c tớnh c may o cho cỏc ng dng thc t Cui cựng cỏc a hỡnh nano xp c chỳng tụi d oỏn u n nh nhit ng, nng lng v cú tim nng ng dng ln tng lai Cỏc kt qu nghiờn cu m chỳng tụi ó cụng b hy vng s úng gúp vo vic kin thc chung v vt lý, KHVL ca mt loi vt liu mi y trin vng ng dng cỏc lnh vc cụng ngh cao tng 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Condensed Matter xxx (2017) xxx-xxx Received 15 December 2016; Received in revised form 23 December 2016; Accepted March 2017, View online March 2017: http://dx.doi.org/10.1016/j.physb.2017.03.003 138 ... tài nghiên cứu luận án chỗ: luận án nghiên cứu thiết kế, dự đoán cấu trúc nano xốp từ vật liệu bán dẫn II-VI chủ yếu ZnO phương pháp mô hình hóa mô máy tính Về thực chất “thí nghiệm ảo” tiến. .. DỤC VÀ ĐÀO TẠO TRƯỜNG ĐẠI HỌC BÁCH KHOA HÀ NỘI NGUYỄN THỊ THẢO NGHIÊN CỨU MÔ HÌNH HÓA VÀ MÔ PHỎNG CẤU TRÚC NANO XỐP ZnO Chuyên ngành: Vật lý lý thuyết vật lý toán Mã số: 62440103 LUẬN ÁN TIẾN SĨ... hướng nghiên cứu mới, với điều kiện tiếp cận triển khai Việt nam mà không đòi hỏi sở vật chất tốn trình bày mà chọn đề tài luận án là: “NGHIÊN CỨU MÔ HÌNH HÓA VÀ MÔ PHỎNG CẤU TRÚC NANO XỐP ZnO